<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135991</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.7142"
                        y3="0.0000"
                        z3="-0.1927"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.7141"
                        y3="0.0000"
                        z3="-0.1928"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4207"
                        y3="-1.2238"
                        z3="-0.1734"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4205"
                        y3="-1.2238"
                        z3="-0.1734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4206"
                        y3="1.2239"
                        z3="-0.1732"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4206"
                        y3="1.2237"
                        z3="-0.1736"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7076"
                        y3="-2.3603"
                        z3="-0.6823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7076"
                        y3="-2.3603"
                        z3="-0.6823"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7075"
                        y3="2.3604"
                        z3="-0.6820"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7076"
                        y3="2.3602"
                        z3="-0.6824"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7899"
                        y3="-1.2229"
                        z3="0.2938"/>
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                        id="a12"
                        x3="2.7897"
                        y3="-1.2230"
                        z3="0.2940"/>
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                        x3="-2.7897"
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                        z3="0.2942"/>
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                        x3="2.7898"
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                        z3="-1.2821"/>
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                        z3="-1.2815"/>
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                        x3="1.3632"
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                        z3="-1.2829"/>
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                        x3="-3.4993"
                        y3="-2.4008"
                        z3="0.6509"/>
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                        x3="3.4989"
                        y3="-2.4008"
                        z3="0.6514"/>
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                        y3="2.4008"
                        z3="0.6517"/>
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                        x3="3.4992"
                        y3="2.4007"
                        z3="0.6507"/>
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                        x3="-5.4826"
                        y3="-1.1968"
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                        x3="5.4820"
                        y3="-1.1969"
                        z3="1.2504"/>
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                        y3="1.1967"
                        z3="1.2497"/>
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                        id="a31"
                        x3="-4.8199"
                        y3="-2.3972"
                        z3="1.0940"/>
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                        id="a32"
                        x3="4.8193"
                        y3="-2.3973"
                        z3="1.0953"/>
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                        id="a33"
                        x3="-4.8196"
                        y3="2.3973"
                        z3="1.0948"/>
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                        id="a34"
                        x3="4.8198"
                        y3="2.3972"
                        z3="1.0940"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.6874"
                        y3="-4.5680"
                        z3="-1.8149"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.6878"
                        y3="-4.5681"
                        z3="-1.8148"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.6873"
                        y3="4.5684"
                        z3="-1.8142"/>
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                        id="a38"
                        x3="0.6878"
                        y3="4.5680"
                        z3="-1.8152"/>
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                        x3="-2.4427"
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                        z3="-1.4150"/>
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                        id="a40"
                        x3="2.4429"
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                        id="a41"
                        x3="-2.4426"
                        y3="3.4796"
                        z3="-1.4138"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4429"
                        y3="3.4779"
                        z3="-1.4161"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0136"
                        y3="-3.3733"
                        z3="0.6392"/>
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                        id="a44"
                        x3="3.0131"
                        y3="-3.3733"
                        z3="0.6398"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.0130"
                        y3="3.3733"
                        z3="0.6403"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.0136"
                        y3="3.3733"
                        z3="0.6388"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.5090"
                        y3="-1.2059"
                        z3="1.6088"/>
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                        id="a48"
                        x3="6.5084"
                        y3="-1.2059"
                        z3="1.6102"/>
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                        id="a49"
                        x3="-6.5089"
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                        z3="1.6091"/>
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                        id="a50"
                        x3="6.5087"
                        y3="1.2057"
                        z3="1.6094"/>
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                        id="a51"
                        x3="-5.3148"
                        y3="-3.3322"
                        z3="1.3388"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.3140"
                        y3="-3.3322"
                        z3="1.3405"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.3143"
                        y3="3.3322"
                        z3="1.3399"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.3147"
                        y3="3.3321"
                        z3="1.3388"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.2399"
                        y3="-5.3875"
                        z3="-2.2633"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.2403"
                        y3="-5.3876"
                        z3="-2.2631"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.2398"
                        y3="5.3882"
                        z3="-2.2620"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.2404"
                        y3="5.3873"
                        z3="-2.2638"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
               </bondArray>
               <formula concise="C 38 H 20"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4065999999996</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/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,37,38,31,32,33,34,27,29,28,30,19,20,21,22,23,24,25,26,17,18,7,8,9,10,11,12,13,14,15,16,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s15;s16;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s17;s18;s23s27;s24s28;s25s29;s26s30;s19;s20s35;s21;s22s37;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/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-11713.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=000135991.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000135991</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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 R67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 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 34 35 35 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 3 5 4 6 7 11 8 12 9 13 10 14 8 19 20 10 21 22 15 23 16 24 15 25 16 26 17 18 27 29 28 30 35 39 36 40 37 41 38 42 31 43 32 44 33 45 34 46 31 47 32 48 33 49 34 50 51 52 53 54 36 55 56 38 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4283 1.4132 1.4133 1.4132 1.4131 1.435 1.4467 1.4349 1.4468 1.4349 1.4467 1.4349 1.4467 1.4152 1.4238 1.4238 1.4151 1.4239 1.4239 1.4133 1.4206 1.4134 1.4205 1.4134 1.4206 1.4133 1.4205 1.4347 1.4347 1.3938 1.3937 1.3937 1.3937 1.3927 1.0878 1.3927 1.0878 1.3926 1.0878 1.3928 1.0879 1.393 1.0871 1.393 1.0871 1.3931 1.0872 1.393 1.0872 1.38 1.0875 1.3799 1.0877 1.3799 1.0876 1.38 1.0876 1.0859 1.0858 1.0857 1.0858 1.3752 1.0853 1.0853 1.3751 1.0853 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 10 6 6 9 3 3 15 4 4 16 5 5 15 6 6 16 11 11 13 12 12 14 15 15 27 16 16 28 7 7 35 8 8 36 9 9 37 10 10 38 11 11 31 12 12 32 13 13 33 14 14 34 17 17 31 18 18 32 17 17 33 18 18 34 23 23 27 24 24 28 25 25 29 26 26 30 19 19 36 20 20 35 21 21 38 22 22 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 5 5 4 6 6 7 11 11 8 12 12 9 13 13 10 14 14 8 19 19 7 20 20 10 21 21 9 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 17 17 14 18 18 27 29 29 28 30 30 35 39 39 36 40 40 37 41 41 38 42 42 31 43 43 32 44 44 33 45 45 34 46 46 31 47 47 32 48 48 33 49 49 34 50 50 27 51 51 28 52 52 29 53 53 30 54 54 36 55 55 35 56 56 38 57 57 37 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">119.9948 119.9892 119.9911 119.9912 119.9968 119.9873 115.6308 118.4901 125.827 115.6387 118.4909 125.8183 115.6334 118.4863 125.8284 115.6345 118.4938 125.8202 119.7982 122.6522 117.4076 119.7912 122.6507 117.4165 119.7982 122.6551 117.4049 119.7963 122.6451 117.4158 120.1192 123.5907 116.0996 120.1164 123.5938 116.0999 120.1192 123.5908 116.1002 120.1185 123.5964 116.0954 119.8327 120.0854 120.0772 119.8282 120.0783 120.0885 120.8158 120.8227 118.3454 120.8197 120.8137 118.3507 123.5259 120.8364 115.4986 123.5272 120.8396 115.4932 123.5284 120.8367 115.4952 123.5281 120.8339 115.4995 123.4514 121.0588 115.4238 123.457 121.0583 115.4173 123.4546 121.0563 115.4232 123.4576 121.0608 115.4156 119.7572 121.2979 118.8926 119.7663 121.2884 118.8928 119.7612 121.2914 118.8949 119.765 121.2904 118.8922 119.5614 120.1048 120.316 119.5517 120.1105 120.3206 119.5545 120.1064 120.3213 119.5518 120.1122 120.318 119.0214 120.3209 120.6003 119.0077 120.3298 120.6049 119.0237 120.3213 120.5973 119.0045 120.3244 120.614</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="188">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 D188</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="188">3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 11 11 1 1 7 7 2 2 12 12 2 2 8 8 1 1 13 13 1 1 9 9 2 2 14 14 2 2 10 10 3 3 19 19 3 3 8 8 4 4 7 7 5 5 21 21 5 5 10 10 6 6 9 9 3 3 23 23 3 3 15 15 4 4 24 24 4 4 16 16 5 5 25 25 5 5 15 15 6 6 26 26 6 6 16 16 11 11 13 13 12 12 14 14 15 15 29 29 15 15 27 27 16 16 30 30 16 16 28 28 7 7 39 39 8 8 40 40 9 9 41 41 10 10 42 42 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 17 17 47 47 18 18 48 48 17 17 49 49 18 18 50 50 19 19 55 55 21 21 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="188">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 35 35 35 35 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="188">2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 19 19 19 19 20 20 20 20 10 10 10 10 21 21 21 21 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 17 17 17 17 18 18 18 18 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="188">4 6 4 6 7 11 7 11 9 13 9 13 8 12 8 12 10 14 10 14 8 19 8 19 15 23 15 23 7 20 7 20 16 24 16 24 10 21 10 21 15 25 15 25 9 22 9 22 16 26 16 26 4 20 4 20 35 39 35 39 36 40 36 40 6 22 6 22 37 41 37 41 38 42 38 42 13 17 13 17 31 43 31 43 14 18 14 18 32 44 32 44 11 17 11 17 33 45 33 45 12 18 12 18 34 46 34 46 27 29 27 29 28 30 28 30 31 47 31 47 33 49 33 49 32 48 32 48 34 50 34 50 36 55 36 55 35 56 35 56 38 57 38 57 37 58 37 58 27 51 27 51 28 52 28 52 29 53 29 53 30 54 30 54 23 51 23 51 24 52 24 52 25 53 25 53 26 54 26 54 20 56 20 56 22 58 22 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="188">-0.0093 -178.1976 178.179 -0.0093 -24.0214 158.4493 157.7903 -19.739 24.0266 -158.4399 -157.785 19.7484 24.0386 -158.4312 -157.773 19.7572 -24.0237 158.4349 157.788 -19.7534 23.9757 -151.5772 -158.7026 25.7445 9.7919 -164.9926 -167.4606 17.7549 -23.9827 151.5789 158.6944 -25.7439 -9.8112 164.9815 167.4427 -17.7647 -23.9617 151.5958 158.7123 -25.7302 -9.8116 164.9828 167.4454 -17.7602 23.9884 -151.5537 -158.6766 25.7814 9.803 -164.9915 -167.4631 17.7423 0.0 -175.7906 175.7827 -0.008 178.1762 2.6602 2.5231 -172.9929 -178.1739 -2.672 -2.5128 172.9891 -0.0207 175.7511 -175.808 -0.0362 -178.1647 -2.6571 -2.507 173.0006 178.1949 2.6683 2.5528 -172.9739 -0.1468 -179.3568 175.0162 -4.1938 -179.6632 3.43 5.3599 -171.547 0.1526 179.3407 -175.0182 4.1699 179.6946 -3.4279 -5.3208 171.5567 0.157 179.3671 -175.0152 4.1949 179.6507 -3.4385 -5.3629 171.5479 -0.1482 -179.3363 175.0246 -4.1634 -179.668 3.4241 5.3453 -171.5626 0.3467 178.8652 -178.8614 -0.3428 -0.3387 -178.869 178.8473 0.317 2.783 -179.8766 -175.7715 1.5689 -2.7904 179.8746 175.764 -1.571 -2.7881 179.8747 175.7776 -1.5595 2.7943 -179.8691 -175.7716 1.565 -2.5552 -179.8175 173.1797 -4.0826 2.5569 179.8138 -173.1648 4.0921 2.5757 179.8278 -173.1513 4.1008 -2.5607 -179.8304 173.1842 -4.0856 -2.4338 179.0931 174.6325 -3.8406 2.3964 -179.106 -174.6422 3.8554 2.4334 -179.0928 -174.6366 3.8372 -2.4373 179.0983 174.6302 -3.8341 -1.7783 176.6916 -179.1826 -0.7128 1.7974 -176.697 179.1984 0.704 1.7839 -176.6865 179.1828 0.7124 -1.7733 176.6878 -179.1738 -0.7126 -0.004 -177.2531 177.2504 0.0013 -0.0224 177.2392 -177.2667 -0.0051</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36046 NPrTT= 188436 LenC2= 29565 LenP2D= 89902.</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= 420 RedAO= T EigKep= 2.83D-05 NBF= 420</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420</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 6 out of a maximum of 348</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="168">0.01584 0.01659 0.01674 0.01711 0.01748 0.01749 0.01755 0.01776 0.01782 0.01788 0.01791 0.01797 0.01805 0.01825 0.01849 0.01856 0.01888 0.01905 0.01916 0.01939 0.01960 0.01979 0.01984 0.01997 0.01998 0.01999 0.02003 0.02005 0.02005 0.02005 0.02009 0.02013 0.02016 0.02016 0.02042 0.02221 0.02223 0.02224 0.02237 0.02243 0.02243 0.02244 0.02248 0.02260 0.02265 0.02265 0.02275 0.02283 0.02287 0.02287 0.02288 0.02332 0.02332 0.02367 0.06652 0.13541 0.15722 0.15920 0.15920 0.15928 0.15953 0.15966 0.15966 0.15967 0.15967 0.15968 0.15979 0.15982 0.15982 0.15982 0.15996 0.15996 0.15996 0.16077 0.16239 0.22002 0.22002 0.22038 0.22039 0.22182 0.22191 0.22553 0.22830 0.22975 0.23218 0.23228 0.23313 0.23615 0.23668 0.23791 0.24049 0.24075 0.24336 0.24406 0.24579 0.24629 0.24652 0.24719 0.24831 0.24940 0.25661 0.31447 0.33421 0.33821 0.35018 0.35058 0.35063 0.35067 0.35084 0.35087 0.35094 0.35112 0.35141 0.35144 0.35148 0.35222 0.35299 0.35306 0.35308 0.35354 0.35361 0.35363 0.35364 0.35408 0.35877 0.36007 0.36388 0.36492 0.38105 0.38121 0.38372 0.38392 0.38677 0.39493 0.39503 0.39550 0.40198 0.40293 0.40448 0.40475 0.40477 0.41426 0.41536 0.41754 0.41966 0.42150 0.42173 0.42571 0.42826 0.44257 0.45017 0.45254 0.45260 0.45308 0.45430 0.45435 0.45978 0.46002 0.46101 0.46107 0.46179 0.46800 0.47085 0.48194 0.48292 0.48293 0.48994 0.50723</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.08336988D-07.</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">0.00113255 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="369">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 R67 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 D188</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="369">2.75679 2.71430 2.71430 2.71430 2.71430 2.73530 2.76854 2.73530 2.76854 2.73530 2.76854 2.73531 2.76854 2.75510 2.71759 2.71759 2.75510 2.71759 2.71759 2.73542 2.68648 2.73542 2.68648 2.73542 2.68648 2.73542 2.68648 2.73758 2.73758 2.70583 2.70583 2.70583 2.70583 2.63598 2.06482 2.63598 2.06482 2.63598 2.06482 2.63598 2.06482 2.67685 2.06347 2.67686 2.06347 2.67686 2.06347 2.67685 2.06347 2.64288 2.07120 2.64288 2.07120 2.64288 2.07120 2.64288 2.07120 2.06986 2.06986 2.06986 2.06986 2.69713 2.07001 2.07001 2.69713 2.07001 2.07001 2.09014 2.09013 2.10284 2.09013 2.09014 2.10284 2.03183 2.07507 2.17426 2.03183 2.07507 2.17425 2.03183 2.07507 2.17426 2.03182 2.07507 2.17426 2.08611 2.12985 2.06279 2.08611 2.12984 2.06280 2.08611 2.12985 2.06279 2.08611 2.12985 2.06280 2.07813 2.13609 2.06265 2.07814 2.13608 2.06266 2.07813 2.13608 2.06266 2.07813 2.13609 2.06265 2.11011 2.08613 2.08612 2.11011 2.08612 2.08613 2.09034 2.09034 2.10193 2.09034 2.09034 2.10193 2.12802 2.07441 2.07676 2.12802 2.07440 2.07677 2.12802 2.07441 2.07676 2.12802 2.07440 2.07677 2.12519 2.08724 2.06895 2.12519 2.08724 2.06896 2.12519 2.08724 2.06896 2.12519 2.08725 2.06895 2.09633 2.07680 2.10906 2.09633 2.07680 2.10906 2.09633 2.07680 2.10906 2.09633 2.07681 2.10906 2.10140 2.08270 2.09881 2.10140 2.08270 2.09881 2.10140 2.08270 2.09881 2.10140 2.08270 2.09881 2.09210 2.09334 2.09585 2.09210 2.09334 2.09585 2.09210 2.09334 2.09585 2.09210 2.09334 2.09585 -0.00002 -3.12916 3.12912 -0.00002 -0.40825 2.79866 2.74589 -0.33038 0.40829 -2.79864 -2.74586 0.33040 0.40827 -2.79865 -2.74587 0.33039 -0.40826 2.79865 2.74587 -0.33039 0.40729 -2.63143 -2.80377 0.44070 0.16035 -2.85850 -2.91018 0.35415 -0.40726 2.63146 2.80381 -0.44066 -0.16037 2.85850 2.91016 -0.35416 -0.40727 2.63143 2.80380 -0.44068 -0.16039 2.85847 2.91013 -0.35420 0.40730 -2.63140 -2.80376 0.44072 0.16037 -2.85849 -2.91016 0.35417 -0.00003 -3.04268 3.04263 -0.00003 3.06513 0.02051 0.02509 -3.01953 -3.06510 -0.02047 -0.02506 3.01957 -0.00003 3.04261 -3.04267 -0.00003 -3.06509 -0.02047 -0.02506 3.01956 3.06512 0.02050 0.02510 -3.01952 0.00277 -3.09506 3.02680 -0.07103 3.11190 0.03570 0.09201 -2.98419 -0.00276 3.09507 -3.02681 0.07102 -3.11190 -0.03569 -0.09199 2.98422 -0.00275 3.09508 -3.02678 0.07105 -3.11191 -0.03570 -0.09202 2.98419 0.00276 -3.09507 3.02680 -0.07103 3.11190 0.03570 0.09201 -2.98420 -0.00344 3.10187 -3.10188 0.00343 0.00344 -3.10188 3.10188 -0.00344 0.06107 -3.12785 -3.04399 0.05028 -0.06107 3.12785 3.04400 -0.05027 -0.06106 3.12785 3.04401 -0.05027 0.06106 -3.12785 -3.04401 0.05026 -0.02549 -3.10107 3.01901 -0.05657 0.02549 3.10107 -3.01901 0.05656 0.02550 3.10107 -3.01900 0.05657 -0.02549 -3.10106 3.01900 -0.05657 -0.03594 3.13072 3.04093 -0.07559 0.03592 -3.13073 -3.04095 0.07558 0.03593 -3.13073 -3.04094 0.07559 -0.03593 3.13072 3.04093 -0.07559 -0.04238 3.07392 -3.13576 -0.01946 0.04237 -3.07393 3.13576 0.01946 0.04238 -3.07392 3.13576 0.01947 -0.04237 3.07392 -3.13575 -0.01946 -0.00001 -3.07549 3.07547 -0.00001 -0.00001 3.07546 -3.07549 -0.00002</array>
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                  </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">0.000147 0.000034 0.005465 0.001132</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">-1.227166e-06</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="67">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 R67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 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 34 35 35 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 3 5 4 6 7 11 8 12 9 13 10 14 8 19 20 10 21 22 15 23 16 24 15 25 16 26 17 18 27 29 28 30 35 39 36 40 37 41 38 42 31 43 32 44 33 45 34 46 31 47 32 48 33 49 34 50 51 52 53 54 36 55 56 38 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4588 1.4363 1.4363 1.4363 1.4363 1.4475 1.465 1.4475 1.465 1.4475 1.465 1.4475 1.4651 1.4579 1.4381 1.4381 1.4579 1.4381 1.4381 1.4475 1.4216 1.4475 1.4216 1.4475 1.4216 1.4475 1.4216 1.4487 1.4487 1.4319 1.4319 1.4319 1.4319 1.3949 1.0927 1.3949 1.0927 1.3949 1.0927 1.3949 1.0927 1.4165 1.0919 1.4165 1.0919 1.4165 1.0919 1.4165 1.0919 1.3986 1.096 1.3986 1.096 1.3986 1.096 1.3986 1.096 1.0953 1.0953 1.0953 1.0953 1.4273 1.0954 1.0954 1.4273 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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">2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 10 6 6 9 3 3 15 4 4 16 5 5 15 6 6 16 11 11 13 12 12 14 15 15 27 16 16 28 7 7 35 8 8 36 9 9 37 10 10 38 11 11 31 12 12 32 13 13 33 14 14 34 17 17 31 18 18 32 17 17 33 18 18 34 23 23 27 24 24 28 25 25 29 26 26 30 19 19 36 20 20 35 21 21 38 22 22 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 5 5 4 6 6 7 11 11 8 12 12 9 13 13 10 14 14 8 19 19 7 20 20 10 21 21 9 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 17 17 14 18 18 27 29 29 28 30 30 35 39 39 36 40 40 37 41 41 38 42 42 31 43 43 32 44 44 33 45 45 34 46 46 31 47 47 32 48 48 33 49 49 34 50 50 27 51 51 28 52 52 29 53 53 30 54 54 36 55 55 35 56 56 38 57 57 37 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">119.7563 119.7557 120.4841 119.7558 119.7564 120.4839 116.4153 118.8926 124.5756 116.4155 118.8927 124.5753 116.4153 118.8925 124.5757 116.415 118.8927 124.5759 119.5251 122.0317 118.1893 119.5255 122.0309 118.1898 119.5254 122.0313 118.1893 119.5252 122.0313 118.1897 119.0683 122.3888 118.1814 119.0684 122.3883 118.1819 119.0683 122.3885 118.1816 119.0682 122.389 118.1813 120.9006 119.5263 119.526 120.9006 119.526 119.5264 119.7676 119.7677 120.4318 119.7677 119.7676 120.4318 121.9265 118.8547 118.9898 121.9264 118.8545 118.9901 121.9265 118.8548 118.9896 121.9265 118.8545 118.99 121.7644 119.5903 118.5422 121.7642 119.5902 118.5425 121.7643 119.5902 118.5424 121.7644 119.5904 118.5421 120.1108 118.9922 120.8404 120.111 118.9921 120.8404 120.1109 118.9921 120.8405 120.1108 118.9922 120.8404 120.4015 119.33 120.2528 120.4014 119.33 120.2529 120.4014 119.33 120.2529 120.4016 119.3299 120.2528 119.8685 119.9395 120.0835 119.8684 119.9396 120.0835 119.8685 119.9394 120.0836 119.8684 119.9397 120.0834</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</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">3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 11 11 1 1 7 7 2 2 12 12 2 2 8 8 1 1 13 13 1 1 9 9 2 2 14 14 2 2 10 10 3 3 19 19 3 3 8 8 4 4 7 7 5 5 21 21 5 5 10 10 6 6 9 9 3 3 23 23 3 3 15 15 4 4 24 24 4 4 16 16 5 5 25 25 5 5 15 15 6 6 26 26 6 6 16 16 11 11 13 13 12 12 14 14 15 15 29 29 15 15 27 27 16 16 30 30 16 16 28 28 7 7 39 39 8 8 40 40 9 9 41 41 10 10 42 42 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 17 17 47 47 18 18 48 48 17 17 49 49 18 18 50 50 19 19 55 55 21 21 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="187">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 35 35 35 35 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="187">2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 19 19 19 19 20 20 20 20 10 10 10 10 21 21 21 21 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 17 17 17 17 18 18 18 18 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="187">4 6 4 6 7 11 7 11 9 13 9 13 8 12 8 12 10 14 10 14 8 19 8 19 15 23 15 23 7 20 7 20 16 24 16 24 10 21 10 21 15 25 15 25 9 22 9 22 16 26 16 26 4 20 4 20 35 39 35 39 36 40 36 40 6 22 6 22 37 41 37 41 38 42 38 42 13 17 13 17 31 43 31 43 14 18 14 18 32 44 32 44 11 17 11 17 33 45 33 45 12 18 12 18 34 46 34 46 27 29 27 29 28 30 28 30 31 47 31 47 33 49 33 49 32 48 32 48 34 50 34 50 36 55 36 55 35 56 35 56 38 57 38 57 37 58 37 58 27 51 27 51 28 52 28 52 29 53 29 53 30 54 30 54 23 51 23 51 24 52 24 52 25 53 25 53 26 54 26 54 20 56 20 56 22 58 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="187">-0.0011 -179.2876 179.2851 -0.0014 -23.3912 160.3513 157.3278 -18.9296 23.3931 -160.3503 -157.3259 18.9307 23.3921 -160.3511 -157.3266 18.9302 -23.3917 160.3511 157.327 -18.9302 23.3357 -150.77 -160.6442 25.25 9.1874 -163.78 -166.7413 20.2914 -23.3342 150.7717 160.6465 -25.2477 -9.1884 163.78 166.7396 -20.292 -23.3349 150.77 160.646 -25.2491 -9.1894 163.7782 166.7383 -20.2941 23.3365 -150.7684 -160.6438 25.2513 9.1883 -163.7795 -166.74 20.2922 -0.0015 -174.333 174.33 -0.0015 175.6191 1.1749 1.4378 -173.0064 -175.6172 -1.1727 -1.4358 173.0086 -0.0016 174.3289 -174.3323 -0.0018 -175.6165 -1.1726 -1.4359 173.0079 175.6186 1.1746 1.4382 -173.0057 0.1586 -177.334 173.4228 -4.0699 178.2988 2.0452 5.272 -170.9816 -0.1584 177.3344 -173.4234 4.0694 -178.2987 -2.0446 -5.2709 170.9831 -0.1576 177.3351 -173.422 4.0707 -178.2993 -2.0455 -5.2723 170.9816 0.1584 -177.3343 173.423 -4.0698 178.2989 2.0453 5.2717 -170.9819 -0.1972 177.7238 -177.7246 0.1964 0.1969 -177.7245 177.7244 -0.197 3.4991 -179.2124 -174.4079 2.8807 -3.4988 179.2126 174.4081 -2.8805 -3.4985 179.2126 174.4089 -2.88 3.4987 -179.2127 -174.4086 2.8799 -1.4602 -177.678 172.9766 -3.2411 1.4604 177.678 -172.9767 3.2408 1.4608 177.6781 -172.9758 3.2415 -1.4605 -177.6777 172.9762 -3.241 -2.059 179.3772 174.2326 -4.3312 2.0581 -179.3776 -174.2338 4.3304 2.0586 -179.3775 -174.2331 4.3308 -2.0588 179.3772 174.2327 -4.3312 -2.4279 176.1226 -179.6656 -1.1151 2.4279 -176.1231 179.6659 1.115 2.4282 -176.1224 179.666 1.1153 -2.4277 176.1229 -179.6654 -1.1148 -0.0007 -176.2127 176.2116 -0.0004 -0.0008 176.2109 -176.2126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="187">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="-0.7142"
                                 y3="0.0000"
                                 z3="-0.1927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.7141"
                                 y3="0.0000"
                                 z3="-0.1928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4207"
                                 y3="-1.2238"
                                 z3="-0.1734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4205"
                                 y3="-1.2238"
                                 z3="-0.1734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4206"
                                 y3="1.2239"
                                 z3="-0.1732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.4206"
                                 y3="1.2237"
                                 z3="-0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7076"
                                 y3="-2.3603"
                                 z3="-0.6823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7076"
                                 y3="-2.3603"
                                 z3="-0.6823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7075"
                                 y3="2.3604"
                                 z3="-0.6820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7076"
                                 y3="2.3602"
                                 z3="-0.6824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7899"
                                 y3="-1.2229"
                                 z3="0.2938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7897"
                                 y3="-1.2230"
                                 z3="0.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.7897"
                                 y3="1.2230"
                                 z3="0.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7898"
                                 y3="1.2229"
                                 z3="0.2937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4608"
                                 y3="0.0000"
                                 z3="0.5213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4608"
                                 y3="0.0000"
                                 z3="0.5212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8141"
                                 y3="0.0001"
                                 z3="0.9978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.8139"
                                 y3="-0.0001"
                                 z3="0.9982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.3630"
                                 y3="-3.4728"
                                 z3="-1.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.3632"
                                 y3="-3.4728"
                                 z3="-1.2821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.3629"
                                 y3="3.4733"
                                 z3="-1.2815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.3632"
                                 y3="3.4724"
                                 z3="-1.2829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.4993"
                                 y3="-2.4008"
                                 z3="0.6509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.4989"
                                 y3="-2.4008"
                                 z3="0.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.4989"
                                 y3="2.4008"
                                 z3="0.6517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.4992"
                                 y3="2.4007"
                                 z3="0.6507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.4826"
                                 y3="-1.1968"
                                 z3="1.2494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.4820"
                                 y3="-1.1969"
                                 z3="1.2504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.4824"
                                 y3="1.1969"
                                 z3="1.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.4823"
                                 y3="1.1967"
                                 z3="1.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.8199"
                                 y3="-2.3972"
                                 z3="1.0940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.8193"
                                 y3="-2.3973"
                                 z3="1.0953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.8196"
                                 y3="2.3973"
                                 z3="1.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.8198"
                                 y3="2.3972"
                                 z3="1.0940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.6874"
                                 y3="-4.5680"
                                 z3="-1.8149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.6878"
                                 y3="-4.5681"
                                 z3="-1.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.6873"
                                 y3="4.5684"
                                 z3="-1.8142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.6878"
                                 y3="4.5680"
                                 z3="-1.8152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.4427"
                                 y3="-3.4788"
                                 z3="-1.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.4429"
                                 y3="-3.4787"
                                 z3="-1.4148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.4426"
                                 y3="3.4796"
                                 z3="-1.4138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.4429"
                                 y3="3.4779"
                                 z3="-1.4161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.0136"
                                 y3="-3.3733"
                                 z3="0.6392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.0131"
                                 y3="-3.3733"
                                 z3="0.6398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.0130"
                                 y3="3.3733"
                                 z3="0.6403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.0136"
                                 y3="3.3733"
                                 z3="0.6388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.5090"
                                 y3="-1.2059"
                                 z3="1.6088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.5084"
                                 y3="-1.2059"
                                 z3="1.6102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.5089"
                                 y3="1.2059"
                                 z3="1.6091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.5087"
                                 y3="1.2057"
                                 z3="1.6094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.3148"
                                 y3="-3.3322"
                                 z3="1.3388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.3140"
                                 y3="-3.3322"
                                 z3="1.3405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.3143"
                                 y3="3.3322"
                                 z3="1.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.3147"
                                 y3="3.3321"
                                 z3="1.3388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.2399"
                                 y3="-5.3875"
                                 z3="-2.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.2403"
                                 y3="-5.3876"
                                 z3="-2.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.2398"
                                 y3="5.3882"
                                 z3="-2.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.2404"
                                 y3="5.3873"
                                 z3="-2.2638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a57" order="S"/>
                           <bond atomRefs2="a38 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 38 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4065999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,37,38,31,32,33,34,27,29,28,30,19,20,21,22,23,24,25,26,17,18,7,8,9,10,11,12,13,14,15,16,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s15;s16;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s17;s18;s23s27;s24s28;s25s29;s26s30;s19;s20s35;s21;s22s37;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1498609 0.0926244 0.0645085</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="3.503648"
                                 z3="-1.272276">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="3.50355"
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                                 y3="2.457152"
                                 z3="0.649691">
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                                 z3="1.241348">
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                                 x3="-5.552907"
                                 y3="1.242855"
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                           </atom>
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                                 x3="5.552933"
                                 y3="1.242579"
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                                 x3="-4.861027"
                                 y3="2.449875"
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                           </atom>
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                                 y3="2.449638"
                                 z3="1.098884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.713669"
                                 y3="-4.571336"
                                 z3="-1.840687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.713589"
                                 y3="-4.571383"
                                 z3="-1.840605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.713497"
                                 y3="4.571406"
                                 z3="-1.84063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.713761"
                                 y3="4.571353"
                                 z3="-1.840655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.494646"
                                 y3="-3.460228"
                                 z3="-1.381797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.494583"
                                 y3="-3.460377"
                                 z3="-1.381518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.494515"
                                 y3="3.460415"
                                 z3="-1.381627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.494709"
                                 y3="3.460228"
                                 z3="-1.381687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.976148"
                                 y3="-3.405242"
                                 z3="0.639855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.975913"
                                 y3="-3.405379"
                                 z3="0.640038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.975927"
                                 y3="3.405381"
                                 z3="0.640062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.976122"
                                 y3="3.405254"
                                 z3="0.640064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.590818"
                                 y3="-1.228016"
                                 z3="1.593473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.590667"
                                 y3="-1.228346"
                                 z3="1.593799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.590735"
                                 y3="1.228328"
                                 z3="1.593562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.590743"
                                 y3="1.228001"
                                 z3="1.593797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.346162"
                                 y3="-3.397423"
                                 z3="1.355995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.345893"
                                 y3="-3.397686"
                                 z3="1.356315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.345936"
                                 y3="3.397671"
                                 z3="1.35623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.346101"
                                 y3="3.397413"
                                 z3="1.356312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.26275"
                                 y3="-5.376775"
                                 z3="-2.340371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.262676"
                                 y3="-5.376861"
                                 z3="-2.340221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.26256"
                                 y3="5.376881"
                                 z3="-2.340275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.262865"
                                 y3="5.37678"
                                 z3="-2.340332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a57" order="S"/>
                           <bond atomRefs2="a38 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 38 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4065999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,37,38,31,32,33,34,27,29,28,30,19,20,21,22,23,24,25,26,17,18,7,8,9,10,11,12,13,14,15,16,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s15;s16;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s17;s18;s23s27;s24s28;s25s29;s26s30;s19;s20s35;s21;s22s37;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1472449 0.0905705 0.0630230</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= 401 401 403 403 405 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 36046 NPrTT= 188436 LenC2= 29427 LenP2D= 89319.</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= 420 RedAO= T EigKep= 3.43D-05 NBF= 420</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420</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= 401 401 401 403 405 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.69944381943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.84505947887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145615659439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.93194881266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086889333789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.95635345851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.975595354149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.00646772004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.050114261532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.10776746174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101299741702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.09665068911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011116772635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.10951645442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012865765319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11227920142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002762746992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11244196537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162763955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11248326312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041297751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11269988552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216622401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11293717760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237292079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11287380115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063376448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11265998321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000213817948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11038840311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002271580096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11059989205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211488936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11039241619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000207475859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11102881445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000636398267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124463119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215816739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124758528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002954082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124762023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124762969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124763060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124763077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124763072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11124763067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1458.11124763</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.452959622510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.091083498940e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.237255367536e+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=      552906 IEndB=      552906 NGot=   939524096 MDV=   939164651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939164651 LenY=   938987810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.11754261e-04 -7.12183923e-06 7.41791386e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">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 6 6 6 6 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">-0.006804091 0.000031786 -0.000269297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006751607 -0.000032610 -0.000250281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004155097 -0.007047001 0.002120303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004278386 -0.007058421 0.002149301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004154456 0.007009618 0.002140061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004242566 0.007072657 0.002157651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022958783 -0.006162407 -0.000263009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022918529 -0.006175714 -0.000249189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023036880 0.006235793 -0.000281019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023023757 0.006211603 -0.000322109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005969662 -0.023795238 -0.001254728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005965652 -0.023642966 -0.001287163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005999594 0.023690229 -0.001253622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005973324 0.023690348 -0.001292839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004282696 0.000080836 -0.000412376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004208755 -0.000081243 -0.000387521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004927341 -0.000107927 -0.001689265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005011854 0.000034639 -0.001754281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015344397 -0.008217688 -0.003100313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015343957 -0.008238332 -0.003128628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015317756 0.008140484 -0.003053070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015342649 0.008260613 -0.003111754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016973064 -0.013581181 -0.006051157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016936253 -0.013681006 -0.005974901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016906391 0.013678468 -0.006011202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016916546 0.013705833 -0.006019473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015925594 -0.018049016 0.005244837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016109276 -0.018148609 0.005347465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016041856 0.018134256 0.005302573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016066846 0.018175926 0.005309320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004555490 -0.006179797 0.002513164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004479193 -0.006124186 0.002438673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004441966 0.006112746 0.002470868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487900 0.006074285 0.002486546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033134149 0.002591708 0.002105568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033092803 0.002668888 0.002145494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033197082 -0.002565172 0.002105603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033252240 -0.002735769 0.002162677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004541467 0.004946628 0.002987988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544061 0.004956047 0.003001206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004572723 -0.004948069 0.002993125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004505478 -0.004949890 0.002996404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006677512 -0.001713733 -0.002625921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006666238 -0.001689549 -0.002631962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006646499 0.001663556 -0.002619727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006672643 0.001687116 -0.002628829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005456188 0.004416387 0.001206396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005374421 0.004404847 0.001180570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005397435 -0.004404997 0.001183622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005395906 -0.004405266 0.001187172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001628209 -0.005861745 0.001245012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001647168 -0.005910328 0.001262459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001661285 0.005923698 0.001262131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649152 0.005911911 0.001250484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003316 -0.003864973 -0.003003156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005017350 -0.003881311 -0.003010594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005018148 0.003874827 -0.003007701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005000074 0.003868408 -0.003011590</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033252240</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009757660</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">-1458.14322558234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325887592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033293582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325633450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002541422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325927653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002942030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325926643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325925526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325933309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325933396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325933396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325933390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325933396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1458.14325933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450582405755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.082034679045e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.193358014288e+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=      552906 IEndB=      552906 NGot=   939524096 MDV=   939164651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939164651 LenY=   938987810</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="420">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                     <array dataType="xsd:string" dictRef="x:label" size="420">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="420">-9.924300 -9.924237 -9.924172 -9.924167 -9.924091 -9.924060 -9.923978 -9.923973 -9.923905 -9.923813 -9.923505 -9.923492 -9.923303 -9.923302 -9.921753 -9.921751 -9.920096 -9.920094 -9.909333 -9.909332 -9.909329 -9.909324 -9.908589 -9.908589 -9.908584 -9.908582 -9.907798 -9.907794 -9.907527 -9.907527 -9.906656 -9.906655 -9.906655 -9.906651 -9.906042 -9.906040 -9.906029 -9.906027 -0.827416 -0.808640 -0.793182 -0.792651 -0.762772 -0.756609 -0.752760 -0.751920 -0.721034 -0.709614 -0.708157 -0.687716 -0.681151 -0.677437 -0.668805 -0.663191 -0.661082 -0.659341 -0.616497 -0.607218 -0.582697 -0.577115 -0.570429 -0.567520 -0.560122 -0.548294 -0.540929 -0.532918 -0.530812 -0.512664 -0.489442 -0.475130 -0.470714 -0.467123 -0.463645 -0.457030 -0.454304 -0.442763 -0.440595 -0.435858 -0.414493 -0.412949 -0.408845 -0.403272 -0.402852 -0.401690 -0.391971 -0.381279 -0.379521 -0.377790 -0.377752 -0.376302 -0.375389 -0.363487 -0.361529 -0.360459 -0.354616 -0.351030 -0.348478 -0.343463 -0.335517 -0.334267 -0.333288 -0.323870 -0.315458 -0.309946 -0.309792 -0.307095 -0.303804 -0.298780 -0.298750 -0.295835 -0.290994 -0.282146 -0.275611 -0.258543 -0.252995 -0.251847 -0.239218 -0.226687 -0.226467 -0.220175 -0.215565 -0.206067 -0.199688 -0.146666 -0.122174 -0.073997 -0.066653 -0.059952 -0.049697 -0.045021 -0.038709 -0.037250 -0.015969 -0.011140 0.000520 0.033047 0.050194 0.052471 0.058243 0.096182 0.098973 0.100123 0.102309 0.103556 0.109066 0.110573 0.115150 0.118584 0.119124 0.121566 0.131350 0.133182 0.134765 0.135544 0.138940 0.146841 0.150205 0.152476 0.162001 0.163893 0.166853 0.167403 0.169746 0.178816 0.186960 0.191736 0.193757 0.204330 0.206525 0.206627 0.207880 0.210002 0.212353 0.214837 0.215514 0.219241 0.219532 0.224423 0.225215 0.228390 0.229755 0.238937 0.244843 0.248491 0.254147 0.255879 0.258482 0.261687 0.267690 0.268160 0.274512 0.275838 0.277117 0.277534 0.285405 0.295647 0.298895 0.299290 0.300588 0.305364 0.307613 0.308301 0.310893 0.319248 0.324736 0.326439 0.326573 0.326615 0.329643 0.335952 0.342978 0.343458 0.344317 0.346519 0.346981 0.355714 0.358193 0.359554 0.361418 0.362594 0.364658 0.367452 0.368023 0.371574 0.372961 0.375859 0.376785 0.377436 0.381144 0.383795 0.384414 0.387027 0.395974 0.402163 0.403260 0.405568 0.408359 0.408682 0.411560 0.411743 0.412598 0.415915 0.417933 0.423232 0.425259 0.429383 0.429767 0.435637 0.443569 0.444288 0.453938 0.457340 0.468724 0.470850 0.474543 0.481160 0.485012 0.493666 0.493879 0.498420 0.500915 0.502883 0.503069 0.507730 0.518521 0.518643 0.519234 0.530618 0.538145 0.540620 0.543731 0.551304 0.552217 0.562415 0.573364 0.576602 0.583789 0.591979 0.598756 0.600693 0.602994 0.612497 0.614553 0.621123 0.622623 0.623290 0.637871 0.639183 0.643810 0.649733 0.650296 0.654819 0.658228 0.661520 0.662392 0.668648 0.673859 0.693886 0.702381 0.704720 0.705973 0.705979 0.721116 0.724083 0.724952 0.730667 0.731226 0.736008 0.761602 0.774143 0.785009 0.803064 0.811258 0.814864 0.842547 0.873258 0.889371 0.899810 0.901308 0.922061 0.931708 0.939076 0.944880 0.947088 0.947959 0.963866 0.968185 0.970210 0.975446 0.976551 0.982846 0.987939 0.994529 0.996474 1.001549 1.012427 1.014431 1.015225 1.015526 1.027643 1.035557 1.048677 1.076684 1.092983 1.118663 1.119618 1.128160 1.133708 1.142223 1.147971 1.148569 1.152023 1.177398 1.178198 1.197098 1.202219 1.210230 1.220039 1.228745 1.230405 1.235248 1.242512 1.259704 1.259865 1.270685 1.285445 1.289435 1.296206 1.300067 1.307993 1.332682 1.343893 1.347084 1.371537 1.371895 1.377086 1.455862 1.472561 1.478296 1.496250 1.506266 1.519451 22.239273 22.424024 22.436885 22.458617 22.490643 22.491081 22.491882 22.554319 22.564672 22.573935 22.577847 22.589040 22.613360 22.616298 22.618349 22.620457 22.655415 22.662355 22.670418 22.675748 22.692727 22.705556 22.707236 22.713653 22.742311 22.743261 22.760522 22.763720 22.771890 22.774458 22.791898 22.796019 22.800824 22.801166 22.813081 22.819892 22.820752 22.830878</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="420">15.953406 15.951741 15.951160 15.952065 15.953720 15.951920 15.951490 15.952464 15.952321 15.952864 15.952765 15.953989 15.953103 15.953092 15.952075 15.952284 15.952969 15.953196 15.954173 15.954322 15.954549 15.955180 15.954103 15.954144 15.954336 15.954598 15.954644 15.955068 15.955234 15.955234 15.953250 15.953380 15.953401 15.953762 15.952625 15.952772 15.954369 15.954615 1.450954 1.466082 1.473510 1.483074 1.502566 1.508592 1.531049 1.519091 1.544252 1.582883 1.586710 1.602335 1.610834 1.644781 1.691763 1.682631 1.656950 1.677630 1.674763 1.568538 1.439594 1.465599 1.506961 1.534716 1.463125 1.531306 1.573936 1.542255 1.362773 1.545927 1.323446 1.277543 1.300984 1.357104 1.230809 1.338544 1.475662 1.184758 1.251381 1.404130 1.315367 1.288546 1.473104 1.299656 1.317071 1.422711 1.141721 1.424742 1.371189 1.183995 1.382988 1.368790 1.335838 1.325197 1.428230 1.109325 1.484997 1.245292 1.046331 1.241246 1.286189 1.354153 1.152938 1.481919 1.328150 1.455527 1.107164 1.353768 1.443271 1.109277 1.131147 1.139464 1.455387 1.648933 1.488642 1.138361 1.148636 1.224816 1.170058 1.186367 1.184714 1.227074 1.214961 1.236030 1.267907 1.350094 1.378385 1.473956 1.447405 1.390283 1.424185 1.410360 1.505042 1.434246 1.522497 1.542816 1.554930 1.650173 1.611260 1.621213 1.697868 1.414261 1.235392 1.202487 1.494883 1.115239 1.245676 1.183385 1.565523 1.256516 1.183461 1.184567 1.297718 1.677413 1.546609 1.093431 1.269841 1.176631 1.279400 1.611877 1.326045 1.459691 1.352246 1.286191 1.516520 1.053272 1.503922 1.726414 0.834928 0.991961 1.576031 1.673190 1.765687 1.316921 1.383969 1.316384 1.238122 1.500983 1.186302 1.522626 1.922106 1.541443 1.526837 1.296830 1.267262 1.122221 1.214037 1.261773 1.434513 1.357787 1.293614 1.545814 1.392378 1.681335 1.520067 1.332625 1.952466 1.546621 1.516998 1.653123 1.694927 1.435629 1.871337 1.635513 1.433118 1.778826 1.970080 1.223520 1.957638 1.553260 1.757547 1.396049 1.725493 2.202223 1.990762 1.883034 1.836714 1.745700 2.050723 1.584495 1.565981 1.817704 1.797737 2.060018 1.903722 2.420472 1.817412 1.550492 1.713915 1.411685 1.813813 1.564606 1.770797 1.846776 1.589707 1.571163 2.039765 1.709224 2.316288 2.429427 1.651680 1.942234 2.632906 1.635971 1.834481 2.057872 1.651069 2.068882 1.791321 1.826943 2.067740 2.316979 2.113693 1.980490 1.825133 1.775989 2.087201 1.905410 2.065638 1.986636 1.961638 2.045087 1.791308 1.820605 1.875537 2.421012 2.188392 1.961997 1.973209 1.799368 2.216576 1.822039 2.515924 1.843444 2.444020 2.195621 2.393933 2.500804 1.911258 1.685559 2.008220 1.986495 2.665301 2.143490 2.618729 2.068618 2.281146 2.486598 2.757148 2.911955 2.246673 3.115353 3.232658 1.936220 2.568199 3.053062 1.917380 1.907671 2.172585 3.293893 3.119231 2.670488 2.251974 1.890703 2.350513 2.217215 2.075704 2.384228 2.330720 2.191756 2.123412 2.170214 1.801923 2.147535 2.132700 2.137403 2.124121 2.189389 2.593839 2.713752 2.801690 2.521538 2.397621 2.975995 2.864861 2.842945 2.860510 2.965696 2.857647 2.874960 2.893329 2.806180 3.005026 2.840754 2.898372 2.918170 2.681735 2.831492 2.820689 2.818443 2.774831 2.543838 2.784508 2.615352 2.626693 2.963950 2.723937 2.804633 2.602466 2.924253 2.653127 2.677394 2.654702 2.688394 2.615859 2.949331 3.073111 2.605702 2.839346 2.972698 3.098440 2.847113 3.131655 3.131776 3.061774 3.274577 3.203425 3.228865 3.080090 3.087685 2.961731 2.720874 2.977917 3.241086 2.931123 2.801268 2.864945 3.111505 2.882050 2.868649 2.921129 2.936668 2.928670 2.957907 57.413759 57.409077 57.407526 57.406050 57.412520 57.405797 57.406316 57.413785 57.419369 57.399695 57.399434 57.411326 57.410988 57.407127 57.404971 57.407272 57.411494 57.404266 57.414072 57.404543 57.401677 57.406723 57.409893 57.406923 57.405044 57.406105 57.405235 57.398136 57.397345 57.394659 57.391026 57.394849 57.386345 57.389214 57.384980 57.379846 57.392689 57.377457</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.450582405755D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15494.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T01:02:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="420">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="420">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="420">1.17424 0.81356 0.74639 0.47659 0.92676 0.93931 0.78515 0.09593 0.00327 0.21502 1.17424 0.81356 0.74640 0.47646 0.92679 0.93934 0.78517 0.09605 0.00305 0.21505 1.17424 0.81361 0.74536 0.47829 0.91028 0.91906 0.80666 -0.04349 -0.00388 0.20206 1.17424 0.81361 0.74537 0.47828 0.91027 0.91910 0.80664 -0.04337 -0.00390 0.20210 1.17424 0.81361 0.74536 0.47831 0.91029 0.91907 0.80665 -0.04345 -0.00394 0.20210 1.17424 0.81361 0.74537 0.47821 0.91029 0.91910 0.80666 -0.04359 -0.00403 0.20208 1.17427 0.81366 0.74907 0.45193 0.92646 0.89825 0.81537 -0.22933 0.00547 0.12665 1.17427 0.81366 0.74907 0.45185 0.92647 0.89827 0.81539 -0.22924 0.00541 0.12676 1.17427 0.81366 0.74907 0.45192 0.92648 0.89826 0.81535 -0.22933 0.00535 0.12688 1.17427 0.81366 0.74907 0.45190 0.92650 0.89824 0.81540 -0.22923 0.00558 0.12653 1.17427 0.81367 0.74961 0.44757 0.90484 0.93271 0.80054 -0.19795 -0.17558 0.16317 1.17427 0.81367 0.74961 0.44758 0.90480 0.93269 0.80055 -0.19810 -0.17544 0.16334 1.17427 0.81367 0.74961 0.44756 0.90484 0.93269 0.80055 -0.19800 -0.17557 0.16318 1.17427 0.81367 0.74962 0.44747 0.90484 0.93272 0.80056 -0.19832 -0.17537 0.16332 1.17423 0.81358 0.74777 0.46719 0.91193 0.93479 0.80408 -0.02557 0.23220 0.18464 1.17423 0.81358 0.74776 0.46729 0.91192 0.93478 0.80408 -0.02554 0.23261 0.18456 1.17425 0.81372 0.75780 0.38113 0.91189 0.94864 0.79676 -0.26261 -0.12348 0.13679 1.17425 0.81372 0.75782 0.38092 0.91189 0.94869 0.79682 -0.26257 -0.12363 0.13659 1.17433 0.81391 0.75090 0.56069 0.95278 0.88114 0.79669 0.25082 0.08766 0.19717 1.17433 0.81391 0.75090 0.56068 0.95278 0.88114 0.79668 0.25080 0.08764 0.19712 1.17433 0.81391 0.75090 0.56066 0.95280 0.88114 0.79665 0.25080 0.08769 0.19720 1.17433 0.81391 0.75089 0.56078 0.95272 0.88110 0.79666 0.25088 0.08763 0.19712 1.17432 0.81391 0.75151 0.55578 0.91557 0.94040 0.77757 0.14411 0.18629 0.21527 1.17432 0.81391 0.75150 0.55580 0.91552 0.94041 0.77761 0.14424 0.18628 0.21507 1.17432 0.81391 0.75149 0.55588 0.91554 0.94037 0.77758 0.14420 0.18625 0.21524 1.17432 0.81391 0.75150 0.55581 0.91554 0.94043 0.77756 0.14415 0.18629 0.21517 1.17431 0.81392 0.75173 0.56201 0.92805 0.93605 0.78009 0.18844 0.09977 0.23765 1.17431 0.81392 0.75172 0.56202 0.92798 0.93610 0.78014 0.18843 0.09975 0.23759 1.17431 0.81392 0.75172 0.56203 0.92804 0.93608 0.78010 0.18841 0.09973 0.23762 1.17431 0.81392 0.75172 0.56207 0.92800 0.93609 0.78011 0.18844 0.09976 0.23763 1.17434 0.81405 0.75187 0.52213 0.91599 0.94694 0.77808 0.03646 0.11704 0.22034 1.17434 0.81405 0.75188 0.52214 0.91594 0.94697 0.77813 0.03668 0.11707 0.22029 1.17434 0.81405 0.75188 0.52211 0.91597 0.94697 0.77808 0.03650 0.11710 0.22037 1.17434 0.81405 0.75188 0.52213 0.91595 0.94697 0.77809 0.03659 0.11710 0.22033 1.17434 0.81406 0.75334 0.52249 0.93608 0.90505 0.79920 0.00183 0.15134 0.21599 1.17434 0.81406 0.75333 0.52253 0.93608 0.90507 0.79920 0.00191 0.15133 0.21601 1.17434 0.81406 0.75334 0.52244 0.93612 0.90512 0.79917 0.00177 0.15133 0.21599 1.17434 0.81406 0.75333 0.52250 0.93610 0.90503 0.79921 0.00190 0.15128 0.21604 0.52082 0.19704 0.52082 0.19701 0.52084 0.19701 0.52080 0.19707 0.52124 0.19499 0.52123 0.19500 0.52121 0.19505 0.52123 0.19502 0.52011 0.23450 0.52006 0.23462 0.52008 0.23458 0.52008 0.23458 0.52096 0.24153 0.52099 0.24144 0.52100 0.24143 0.52099 0.24145 0.52091 0.23918 0.52092 0.23912 0.52092 0.23916 0.52091 0.23913</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="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">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 C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.176211 -0.176113 -0.002183 -0.002345 -0.002236 -0.001938 0.268216 0.268097 0.268090 0.268093 0.387159 0.387033 0.387202 0.387234 -0.244848 -0.245272 0.465096 0.465502 -0.466086 -0.465967 -0.466082 -0.466009 -0.474708 -0.474658 -0.474779 -0.474671 -0.472011 -0.471966 -0.471953 -0.472034 -0.277246 -0.277489 -0.277376 -0.277418 -0.273718 -0.273866 -0.273679 -0.273809 0.282140 0.282162 0.282142 0.282130 0.283770 0.283767 0.283738 0.283751 0.245383 0.245321 0.245342 0.245338 0.237509 0.237572 0.237575 0.237561 0.239912 0.239957 0.239921 0.239958</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="420">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">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 C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.136095 -0.136093 0.000311 0.000270 0.000289 0.000303 0.235029 0.235022 0.235011 0.235013 0.343261 0.343255 0.343248 0.343267 -0.166355 -0.166351 0.422433 0.422436 -0.439685 -0.439688 -0.439679 -0.439680 -0.467526 -0.467533 -0.467526 -0.467526 -0.466817 -0.466818 -0.466815 -0.466816 -0.269774 -0.269781 -0.269774 -0.269770 -0.279675 -0.279684 -0.279676 -0.279674 0.289107 0.289110 0.289105 0.289105 0.292864 0.292869 0.292865 0.292863 0.239989 0.239989 0.239989 0.239989 0.231331 0.231331 0.231331 0.231330 0.231624 0.231625 0.231624 0.231625</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.26862942e-06 -9.55435349e-06 3.17874509e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 0.0808</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0808</scalar>
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                  </list>
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            </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">-1458.1432593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.12E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.714E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.3956583,7.6986561,-17.0943144,-0.0001294,0.0004826,0.0002644</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C38H20)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000013 -0.0000096 0.0317875</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.72941552"
                        y3="0.00002881"
                        z3="-0.14974611">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000009346 0.000001307 0.000069112</array>
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                        <array dataType="xsd:double" id="a1.2" size="3">0.000191621 -0.000094110 -0.000108218</array>
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                        <array dataType="xsd:double" id="a1.3" size="3">-0.000192857 -0.000092606 -0.000108235</array>
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                        <array dataType="xsd:double" id="a1.4" size="3">0.000191534 0.000092810 -0.000108096</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.5" size="3">-0.000192351 0.000094745 -0.000108413</array>
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                        <array dataType="xsd:double" id="a1.6" size="3">0.000038790 0.000203182 0.000081918</array>
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                     </property>
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                        <array dataType="xsd:double" id="a1.8" size="3">0.000038189 -0.000201850 0.000081662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036811 -0.000204350 0.000082149</array>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009933 0.000229001 -0.000097505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000104995 0.000085680 -0.000052925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000102833 0.000086180 -0.000051254</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006636 0.000029834 0.000003463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008301 0.000029568 0.000001063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006598 -0.000030094 0.000003458</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000012358 -0.000007789 0.000017476</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.44" size="3">-0.000012442 0.000007754 0.000017539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000011591 0.000008407 0.000016562</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000000742 0.000007649 -0.000011563</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
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                  <bond atomRefs2="a17 a29" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
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                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4065999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,37,38,31,32,33,34,27,29,28,30,19,20,21,22,23,24,25,26,17,18,7,8,9,10,11,12,13,14,15,16,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s15;s16;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s17;s18;s23s27;s24s28;s25s29;s26s30;s19;s20s35;s21;s22s37;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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         </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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135991</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C38H20)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="0.00003"
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                        y3="0.0000"
                        z3="-0.14971"/>
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                        id="a3"
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                        y3="-1.24689"
                        z3="-0.14202"/>
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                        z3="-0.14193"/>
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                        y3="1.24698"
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                        z3="-0.64951"/>
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                        id="a10"
                        x3="0.72904"
                        y3="2.39965"
                        z3="-0.64946"/>
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                        id="a11"
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                        z3="0.28934"/>
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                        x3="2.84228"
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                        z3="0.2895"/>
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                        x3="2.84235"
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                        x3="-3.52406"
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                        x3="4.89006"
                        y3="-0.00012"
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                        x3="1.4084"
                        y3="3.50355"
                        z3="-1.27231"/>
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                  <atom elementType="C"
                        id="a31"
                        x3="-4.86119"
                        y3="-2.44964"
                        z3="1.09861"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.86099"
                        y3="-2.44988"
                        z3="1.09889"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.86103"
                        y3="2.44988"
                        z3="1.09878"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.86114"
                        y3="2.44964"
                        z3="1.09888"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.71367"
                        y3="-4.57134"
                        z3="-1.84069"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.71359"
                        y3="-4.57138"
                        z3="-1.84061"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.7135"
                        y3="4.57141"
                        z3="-1.84063"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.71376"
                        y3="4.57135"
                        z3="-1.84066"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.49465"
                        y3="-3.46023"
                        z3="-1.3818"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.49458"
                        y3="-3.46038"
                        z3="-1.38152"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.49452"
                        y3="3.46042"
                        z3="-1.38163"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.49471"
                        y3="3.46023"
                        z3="-1.38169"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.97615"
                        y3="-3.40524"
                        z3="0.63986"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.97591"
                        y3="-3.40538"
                        z3="0.64004"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.97593"
                        y3="3.40538"
                        z3="0.64006"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.97612"
                        y3="3.40525"
                        z3="0.64006"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.59082"
                        y3="-1.22802"
                        z3="1.59347"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.59067"
                        y3="-1.22835"
                        z3="1.5938"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.59074"
                        y3="1.22833"
                        z3="1.59356"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.59074"
                        y3="1.2280"
                        z3="1.5938"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.34616"
                        y3="-3.39742"
                        z3="1.3560"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.34589"
                        y3="-3.39769"
                        z3="1.35632"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.34594"
                        y3="3.39767"
                        z3="1.35623"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.3461"
                        y3="3.39741"
                        z3="1.35631"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.26275"
                        y3="-5.37678"
                        z3="-2.34037"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.26268"
                        y3="-5.37686"
                        z3="-2.34022"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.26256"
                        y3="5.37688"
                        z3="-2.34028"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.26287"
                        y3="5.37678"
                        z3="-2.34033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
               </bondArray>
               <formula concise="C 38 H 20"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4065999999996</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/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,37,38,31,32,33,34,27,29,28,30,19,20,21,22,23,24,25,26,17,18,7,8,9,10,11,12,13,14,15,16,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s15;s16;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s17;s18;s23s27;s24s28;s25s29;s26s30;s19;s20s35;s21;s22s37;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/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-12505.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=000135991-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">000135991</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000276 0.000087 0.006666 0.002096</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">-1.399230e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3718.2630896748</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">992</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">124</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C38H20</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="C"
                                 id="a1"
                                 x3="0.729417"
                                 y3="0.000002"
                                 z3="0.151734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.729417"
                                 y3="0.000012"
                                 z3="0.151701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.442284"
                                 y3="-1.246933"
                                 z3="0.144008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.442289"
                                 y3="-1.246922"
                                 z3="0.143919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.442287"
                                 y3="1.246936"
                                 z3="0.143958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.442286"
                                 y3="1.246945"
                                 z3="0.143924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.728945"
                                 y3="-2.399643"
                                 z3="0.651499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.728989"
                                 y3="-2.39964"
                                 z3="0.651437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.728965"
                                 y3="2.399658"
                                 z3="0.651443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.728969"
                                 y3="2.399659"
                                 z3="0.651443">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.259248"
                                 z3="-0.287352">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.259227"
                                 z3="-0.287508">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.84233"
                                 y3="1.259233"
                                 z3="-0.287424">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.842319"
                                 y3="1.259253"
                                 z3="-0.287504">
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.890104"
                                 y3="-0.000018"
                                 z3="-0.981488">
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.000004"
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.40825"
                                 y3="-3.503578"
                                 z3="1.274367">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.408359"
                                 y3="-3.503586"
                                 z3="1.274217">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.4083"
                                 y3="3.503603"
                                 z3="1.274264">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.408308"
                                 y3="3.503581"
                                 z3="1.274297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.517699"
                                 y3="-2.457244"
                                 z3="-0.647493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.517653"
                                 y3="-2.457223"
                                 z3="-0.647699">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.517674"
                                 y3="2.457215"
                                 z3="-0.647647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.517668"
                                 y3="2.45724"
                                 z3="-0.647703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.552957"
                                 y3="-1.242743"
                                 z3="-1.23936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.552888"
                                 y3="-1.24272"
                                 z3="-1.239638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.552941"
                                 y3="1.242698"
                                 z3="-1.239447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.552899"
                                 y3="1.242722"
                                 z3="-1.239634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.861123"
                                 y3="-2.449779"
                                 z3="-1.096623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.861053"
                                 y3="-2.449755"
                                 z3="-1.096899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.861094"
                                 y3="2.449737"
                                 z3="-1.096789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.86107"
                                 y3="2.449763"
                                 z3="-1.096896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.713546"
                                 y3="-4.571362"
                                 z3="1.842675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.713712"
                                 y3="-4.571371"
                                 z3="1.842593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.713621"
                                 y3="4.57138"
                                 z3="1.842618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.713637"
                                 y3="4.571365"
                                 z3="1.842643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.494553"
                                 y3="-3.460302"
                                 z3="1.383785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.494676"
                                 y3="-3.460316"
                                 z3="1.383506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.494609"
                                 y3="3.460341"
                                 z3="1.383615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.494615"
                                 y3="3.460289"
                                 z3="1.383675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.976057"
                                 y3="-3.405329"
                                 z3="-0.637867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.976004"
                                 y3="-3.405305"
                                 z3="-0.63805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.97602"
                                 y3="3.405294"
                                 z3="-0.638074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.976029"
                                 y3="3.405328"
                                 z3="-0.638076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.590786"
                                 y3="-1.228201"
                                 z3="-1.591485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.590699"
                                 y3="-1.228175"
                                 z3="-1.591811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.590769"
                                 y3="1.228143"
                                 z3="-1.591574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.590709"
                                 y3="1.228172"
                                 z3="-1.591809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.346071"
                                 y3="-3.397574"
                                 z3="-1.354007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.345984"
                                 y3="-3.397548"
                                 z3="-1.354327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.346029"
                                 y3="3.39752"
                                 z3="-1.354242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.346008"
                                 y3="3.397551"
                                 z3="-1.354324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.262606"
                                 y3="-5.376816"
                                 z3="2.342359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.26282"
                                 y3="-5.376834"
                                 z3="2.342209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.262706"
                                 y3="5.37684"
                                 z3="2.342263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.262719"
                                 y3="5.376807"
                                 z3="2.34232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a57" order="S"/>
                           <bond atomRefs2="a38 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 38 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4065999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,37,38,31,32,33,34,27,29,28,30,19,20,21,22,23,24,25,26,17,18,7,8,9,10,11,12,13,14,15,16,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34,35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3/rA:58C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s15;s16;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s17;s18;s23s27;s24s28;s25s29;s26s30;s19;s20s35;s21;s22s37;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1472449 0.0905705 0.0630230</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= 36046 NPrTT= 188436 LenC2= 29427 LenP2D= 89319.</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= 420 RedAO= T EigKep= 3.43D-05 NBF= 420</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420</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= 401 401 401 403 405 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.77998141284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.90820348830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128222075457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.96936783352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061164345223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.18700522273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.782362610788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06377133637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.876766113639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14134707093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077575734564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14342197472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002074903782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14366324752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241272801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14376347315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100225631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14384523211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081758961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14378809123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057140884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14378142638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006664843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14412386064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342434257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14411983682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004023816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14421107296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091236137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14447267264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261599675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14446262438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010048260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14433530381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127320568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14297960619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001355697619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14304886746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069261273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14302355798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025309487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14316021551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136657539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325742595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097210433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325932513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001899180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325934348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325934507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325934532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325934524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.14325934552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</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">-1458.14325935</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450582404692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.082034673752e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.193357983810e+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=      553594 IEndB=      553594 NGot=   939524096 MDV=   939163963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939163963 LenY=   938987122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523092 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 4.16D+04 2.00D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 1.01D+04 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 5.54D+01 4.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.10D-02 1.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 4.82D-06 1.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 3.12D-10 9.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 6.89D-14 2.66D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 5.33D-16 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 877 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 588.56 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">947.049 0.000 586.449 0.014 -0.003 232.196</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">4931.822 0.0131404 .569 0.092 -0.009 448.429</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">PT28869.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T03:03:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-9.92430 -9.92424 -9.92417 -9.92417 -9.92409 -9.92406 -9.92398 -9.92397 -9.92390 -9.92381 -9.92351 -9.92349 -9.92330 -9.92330 -9.92175 -9.92175 -9.92010 -9.92009 -9.90933 -9.90933 -9.90933 -9.90932 -9.90859 -9.90859 -9.90858 -9.90858 -9.90780 -9.90779 -9.90753 -9.90753 -9.90666 -9.90666 -9.90665 -9.90665 -9.90604 -9.90604 -9.90603 -9.90603 -0.82742 -0.80864 -0.79318 -0.79265 -0.76277 -0.75661 -0.75276 -0.75192 -0.72103 -0.70961 -0.70816 -0.68772 -0.68115 -0.67744 -0.66880 -0.66319 -0.66108 -0.65934 -0.61650 -0.60722 -0.58270 -0.57712 -0.57043 -0.56752 -0.56012 -0.54829 -0.54093 -0.53292 -0.53081 -0.51266 -0.48944 -0.47513 -0.47071 -0.46712 -0.46365 -0.45703 -0.45430 -0.44276 -0.44059 -0.43586 -0.41449 -0.41295 -0.40884 -0.40327 -0.40285 -0.40169 -0.39197 -0.38128 -0.37952 -0.37779 -0.37775 -0.37630 -0.37539 -0.36349 -0.36153 -0.36046 -0.35462 -0.35103 -0.34848 -0.34346 -0.33552 -0.33427 -0.33329 -0.32387 -0.31546 -0.30995 -0.30979 -0.30710 -0.30380 -0.29878 -0.29875 -0.29583 -0.29099 -0.28215 -0.27561 -0.25854 -0.25299 -0.25185 -0.23922 -0.22669 -0.22647 -0.22018 -0.21556 -0.20607 -0.19969 -0.14667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="296">-0.12217 -0.07400 -0.06665 -0.05995 -0.04970 -0.04502 -0.03871 -0.03725 -0.01597 -0.01114 0.00052 0.03305 0.05019 0.05247 0.05824 0.09618 0.09897 0.10012 0.10231 0.10356 0.10907 0.11057 0.11515 0.11858 0.11912 0.12157 0.13135 0.13318 0.13477 0.13554 0.13894 0.14684 0.15021 0.15248 0.16200 0.16389 0.16685 0.16740 0.16975 0.17882 0.18696 0.19174 0.19376 0.20433 0.20652 0.20663 0.20788 0.21000 0.21235 0.21484 0.21551 0.21924 0.21953 0.22442 0.22522 0.22839 0.22976 0.23894 0.24484 0.24849 0.25415 0.25588 0.25848 0.26169 0.26769 0.26816 0.27451 0.27584 0.27712 0.27753 0.28541 0.29565 0.29889 0.29929 0.30059 0.30536 0.30761 0.30830 0.31089 0.31925 0.32474 0.32644 0.32657 0.32661 0.32964 0.33595 0.34298 0.34346 0.34432 0.34652 0.34698 0.35571 0.35819 0.35955 0.36142 0.36259 0.36466 0.36745 0.36802 0.37157 0.37296 0.37586 0.37679 0.37744 0.38114 0.38380 0.38441 0.38703 0.39597 0.40216 0.40326 0.40557 0.40836 0.40868 0.41156 0.41174 0.41260 0.41592 0.41793 0.42323 0.42526 0.42938 0.42977 0.43564 0.44357 0.44429 0.45394 0.45734 0.46872 0.47085 0.47455 0.48116 0.48501 0.49367 0.49388 0.49842 0.50092 0.50288 0.50307 0.50773 0.51852 0.51864 0.51923 0.53062 0.53814 0.54062 0.54373 0.55130 0.55222 0.56241 0.57336 0.57660 0.58379 0.59198 0.59876 0.60069 0.60299 0.61250 0.61455 0.62112 0.62262 0.62329 0.63787 0.63918 0.64381 0.64973 0.65030 0.65482 0.65823 0.66152 0.66239 0.66865 0.67386 0.69389 0.70238 0.70472 0.70597 0.70598 0.72112 0.72408 0.72495 0.73067 0.73123 0.73601 0.76160 0.77414 0.78501 0.80306 0.81126 0.81486 0.84255 0.87326 0.88937 0.89981 0.90131 0.92206 0.93171 0.93908 0.94488 0.94709 0.94796 0.96387 0.96819 0.97021 0.97545 0.97655 0.98285 0.98794 0.99453 0.99647 1.00155 1.01243 1.01443 1.01522 1.01553 1.02764 1.03556 1.04868 1.07668 1.09298 1.11866 1.11962 1.12816 1.13371 1.14222 1.14797 1.14857 1.15202 1.17740 1.17820 1.19710 1.20222 1.21023 1.22004 1.22874 1.23040 1.23525 1.24251 1.25970 1.25987 1.27069 1.28544 1.28943 1.29621 1.30007 1.30799 1.33268 1.34389 1.34708 1.37154 1.37190 1.37709 1.45586 1.47256 1.47830 1.49625 1.50627 1.51945 22.23927 22.42402 22.43688 22.45862 22.49064 22.49108 22.49188 22.55432 22.56467 22.57394 22.57785 22.58904 22.61336 22.61630 22.61835 22.62046 22.65542 22.66236 22.67042 22.67575 22.69273 22.70556 22.70724 22.71365 22.74231 22.74326 22.76052 22.76372 22.77189 22.77446 22.79190 22.79602 22.80082 22.80117 22.81308 22.81989 22.82075 22.83088</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">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 C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.136095 -0.136091 0.000309 0.000270 0.000287 0.000302 0.235030 0.235023 0.235011 0.235013 0.343260 0.343254 0.343249 0.343267 -0.166353 -0.166350 0.422432 0.422436 -0.439686 -0.439689 -0.439680 -0.439679 -0.467527 -0.467534 -0.467527 -0.467526 -0.466817 -0.466817 -0.466815 -0.466817 -0.269774 -0.269781 -0.269774 -0.269771 -0.279675 -0.279684 -0.279677 -0.279674 0.289107 0.289110 0.289105 0.289105 0.292864 0.292869 0.292866 0.292863 0.239989 0.239989 0.239989 0.239989 0.231331 0.231331 0.231332 0.231331 0.231624 0.231624 0.231624 0.231625</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="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.136095 -0.136091 0.000309 0.000270 0.000287 0.000302 0.235030 0.235023 0.235011 0.235013 0.343260 0.343254 0.343249 0.343267 -0.166353 -0.166350 0.422432 0.422436 -0.150579 -0.150579 -0.150575 -0.150574 -0.174663 -0.174665 -0.174661 -0.174663 -0.226828 -0.226828 -0.226826 -0.226827 -0.038443 -0.038450 -0.038442 -0.038440 -0.048051 -0.048059 -0.048052 -0.048049</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.60658081e-07 -9.28593176e-06 -3.17882583e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.47048560e+02 4.55668408e-04 5.86448821e+02 1.44528165e-02 -2.75884134e-03 2.32195616e+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">-8.2054 -7.4303 -2.9645 -0.0004 0.0002 0.0005 38.2353 40.9541 67.1377</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">38.2231 40.9541 67.1377 67.6479 95.6835 112.5243 127.0209 134.5138 168.8068 172.6948 177.3089 194.7429 228.8361 246.1823 263.1696 270.3303 271.7137 273.9842 281.4370 308.7592 342.5898 343.2926 361.9253 411.3463 414.9359 425.5105 445.9067 453.6093 464.6487 469.5941 481.1590 495.0002 497.5666 500.3444 508.6466 518.4261 527.6116 535.3117 568.0156 578.0194 591.1823 591.4741 602.3971 610.5133 620.6697 627.1849 635.5872 664.8153 672.4821 679.4507 689.7485 696.8510 698.4180 736.7438 749.1363 753.2553 760.9362 771.1532 773.5907 775.0780 779.5441 780.7111 788.6078 791.0758 792.4642 823.7154 841.6080 842.9770 869.9020 869.9952 876.3307 880.7922 905.0713 913.9236 920.0377 924.0520 934.8615 967.4973 971.2064 974.7869 979.9216 981.5079 996.6119 1005.0192 1005.2717 1006.5057 1014.3178 1033.7055 1047.8876 1049.8132 1054.4302 1059.7499 1093.4539 1103.3273 1112.1639 1119.4664 1122.0921 1148.4843 1165.2912 1176.3558 1179.7332 1185.8817 1197.6263 1197.7978 1207.3302 1225.1403 1226.1169 1241.5519 1244.4097 1248.8991 1292.0606 1298.2842 1303.5341 1310.9550 1338.8293 1346.7557 1359.1588 1362.5766 1371.1016 1382.8734 1387.6163 1388.0213 1401.0741 1401.7706 1405.1591 1409.8821 1425.2083 1428.5806 1448.1170 1453.0110 1455.0364 1458.5007 1469.6182 1483.0116 1488.4794 1497.1792 1513.8425 1542.7514 1546.2955 1548.0296 1563.4475 1566.1094 1582.3148 1584.5531 1603.6016 1603.8669 1609.0591 1614.4344 3125.6552 3125.7136 3127.4016 3127.4761 3129.8949 3129.9255 3145.4691 3145.8197 3147.5313 3148.4871 3149.0677 3150.0549 3162.5882 3162.8246 3169.0983 3169.4576 3176.0090 3176.3878 3177.5105 3177.9177</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">4.9274 6.0001 5.6032 5.2505 4.6292 4.4743 5.2194 4.4290 4.5537 5.4305 4.3575 4.8418 5.7332 5.0155 5.1395 4.8157 4.4275 6.3498 6.1178 5.9721 5.8251 5.7963 7.9184 5.3260 4.6125 5.3260 4.1323 5.2480 3.7484 3.8422 4.4769 4.8557 4.0479 4.1073 7.9292 7.2580 4.1976 7.1424 4.3418 6.9113 5.9988 4.3580 5.4408 4.9076 7.8608 6.5931 6.4568 3.8765 2.9909 6.7477 4.2886 7.5709 5.5373 4.7498 4.9450 3.8609 2.0172 3.4200 1.5285 1.5152 1.2680 2.0789 2.9640 4.5498 2.4370 6.2418 2.7150 2.3415 6.3106 1.4001 5.0788 1.5085 1.3594 5.8127 1.3548 1.4704 1.4166 1.3464 2.0039 1.3437 2.2379 1.3645 1.3422 1.3541 1.4690 1.5660 3.3858 3.3299 2.5153 3.7628 3.0674 2.6367 2.6119 1.9049 1.8320 1.9491 2.0837 1.5079 1.5916 1.1893 1.1067 1.2952 1.3698 1.2262 1.5504 1.7026 1.8848 1.8768 2.1981 1.5141 3.1024 1.7287 3.0403 4.7810 2.5761 5.6325 4.8144 7.2865 1.6973 7.3136 3.4435 4.9539 8.2693 5.3243 6.9887 2.1687 2.0756 2.7330 3.0842 2.7396 2.6131 6.2075 2.5595 4.9047 4.8645 4.8596 4.3028 6.4903 6.7023 6.4280 4.9481 4.9592 6.1998 6.6520 6.5065 6.6107 5.6984 6.0565 1.0866 1.0867 1.0862 1.0863 1.0855 1.0855 1.0906 1.0900 1.0950 1.0944 1.0942 1.0943 1.0945 1.0945 1.0982 1.0983 1.0941 1.0941 1.0953 1.0953</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0042 0.0059 0.0149 0.0142 0.0250 0.0334 0.0496 0.0472 0.0765 0.0954 0.0807 0.1082 0.1769 0.1791 0.2097 0.2073 0.1926 0.2808 0.2855 0.3354 0.4028 0.4025 0.6111 0.5310 0.4679 0.5682 0.4841 0.6362 0.4768 0.4992 0.6107 0.7010 0.5904 0.6058 1.2087 1.1493 0.6885 1.2059 0.8253 1.3605 1.2353 0.8983 1.1633 1.0777 1.7842 1.5280 1.5368 1.0095 0.7969 1.8354 1.2021 2.1661 1.5914 1.5190 1.6351 1.2907 0.6882 1.1983 0.5389 0.5363 0.4540 0.7466 1.0861 1.6776 0.9017 2.4952 1.1330 0.9803 2.8136 0.6244 2.2980 0.6895 0.6561 2.8605 0.6757 0.7397 0.7294 0.7426 1.1136 0.7522 1.2661 0.7745 0.7855 0.8058 0.8746 0.9347 2.0524 2.0964 1.6273 2.4433 2.0094 1.7447 1.8400 1.3662 1.3351 1.4391 1.5458 1.1718 1.2734 0.9696 0.9075 1.0732 1.1576 1.0365 1.3315 1.5057 1.6694 1.7045 2.0055 1.3914 3.0515 1.7167 3.0437 4.8411 2.7206 6.0190 5.2400 7.9706 1.8800 8.2403 3.9065 5.6233 9.5640 6.1641 8.1302 2.5398 2.4840 3.2863 3.8106 3.4078 3.2595 7.7801 3.2569 6.3556 6.3500 6.4180 5.8098 9.1013 9.4419 9.0758 7.1262 7.1664 9.1456 9.8404 9.8581 10.0192 8.6925 9.3006 6.2548 6.2553 6.2595 6.2601 6.2654 6.2657 6.3576 6.3556 6.3914 6.3917 6.3934 6.3974 6.4501 6.4511 6.4985 6.5001 6.5021 6.5038 6.5158 6.5173</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.0000 0.2080 1.2033 0.0114 0.0161 0.0000 0.8622 3.8418 0.0000 0.2664 0.8149 0.4762 8.3081 0.1975 0.0000 0.0000 0.9299 0.3786 1.6301 0.1138 2.1531 0.0000 0.4037 0.0000 0.0764 4.0099 0.0027 0.8013 4.5839 1.2105 0.0522 10.0714 0.0077 0.0000 0.0000 0.4834 3.3136 3.0913 15.7589 0.0000 3.4166 0.0000 4.3790 8.4749 1.3732 1.1187 4.5212 0.0000 1.1576 0.4956 6.6514 0.0812 0.0000 3.1772 4.5287 0.0000 165.1819 61.1902 3.5659 0.0000 18.1561 0.4347 0.0184 21.4963 0.1594 0.0000 8.1199 102.8526 0.1292 0.0000 16.3249 4.7796 6.9729 0.0000 0.0000 2.7511 3.9990 0.1611 0.4366 0.0000 2.2394 2.4774 3.9745 0.0001 0.4695 5.2426 3.2366 1.4956 6.3279 0.0000 1.0228 16.3474 0.0000 6.5907 1.1692 6.8067 17.8768 0.0000 4.1099 0.1186 0.1162 0.4856 0.0000 0.4904 0.0000 1.3093 6.5660 0.0000 11.1181 9.2846 0.8157 0.0000 0.0018 0.1863 41.6084 5.7140 0.0000 3.7194 9.4697 0.0007 5.2831 0.0000 1.8699 12.9825 2.7462 4.9570 0.3407 0.0000 6.1234 0.0000 0.6269 1.1860 13.3469 3.0727 0.0000 2.2661 16.6007 0.0042 0.0000 0.2368 25.8230 6.4534 8.8369 0.0027 6.6778 0.0000 0.0000 25.7669 0.0019 7.0401 1.5528 0.1006 12.4168 0.1714 3.9005 9.8784 0.0003 57.1737 174.2786 4.4339 0.0000 0.0383 2.4275 20.6404 0.0011 14.2391 57.6970 1.5245</array>
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      </module>
   </module>
</module>
