<?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">000254563</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.62933"
                        y3="-0.79278"
                        z3="2.27417"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.91821"
                        y3="-2.89652"
                        z3="-1.54333"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.65938"
                        y3="-0.57549"
                        z3="0.11816"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.54205"
                        y3="-1.7768"
                        z3="0.51551"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.54257"
                        y3="0.60568"
                        z3="-0.20796"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.75084"
                        y3="-3.07502"
                        z3="0.70029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64168"
                        y3="-0.22017"
                        z3="1.20117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35829"
                        y3="0.84847"
                        z3="0.9020"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09529"
                        y3="-3.5874"
                        z3="-0.55956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0983"
                        y3="1.38965"
                        z3="0.81457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.83006"
                        y3="0.90602"
                        z3="-1.54816"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.09226"
                        y3="1.37724"
                        z3="1.9785"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.59663"
                        y3="1.32719"
                        z3="-0.39408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.66708"
                        y3="-5.02408"
                        z3="-0.55182"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.27616"
                        y3="2.85364"
                        z3="0.46611"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.92436"
                        y3="2.47057"
                        z3="0.49603"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65902"
                        y3="1.98679"
                        z3="-1.86002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.04381"
                        y3="2.37353"
                        z3="1.76536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.54902"
                        y3="2.3240"
                        z3="-0.61207"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.20566"
                        y3="2.77234"
                        z3="-0.84028"/>
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                        id="a21"
                        x3="-3.2841"
                        y3="3.9128"
                        z3="0.23389"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.23962"
                        y3="-5.66612"
                        z3="0.61845"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.68082"
                        y3="-5.72567"
                        z3="-1.76727"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.91084"
                        y3="5.11566"
                        z3="-0.38614"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.61562"
                        y3="3.71728"
                        z3="0.63317"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.15919"
                        y3="-7.00474"
                        z3="0.57368"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.2896"
                        y3="-7.06634"
                        z3="-1.80747"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.12983"
                        y3="-7.70617"
                        z3="-0.63676"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.86398"
                        y3="6.11433"
                        z3="-0.60148"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.56469"
                        y3="4.71817"
                        z3="0.41023"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.19089"
                        y3="5.91718"
                        z3="-0.20543"/>
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                        id="a32"
                        x3="1.07692"
                        y3="-0.88429"
                        z3="-0.8018"/>
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                        id="a33"
                        x3="3.32057"
                        y3="-1.91791"
                        z3="-0.26166"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0738"
                        y3="-1.54485"
                        z3="1.46184"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.42141"
                        y3="-3.85147"
                        z3="1.12416"/>
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                        id="a36"
                        x3="0.96826"
                        y3="-2.91331"
                        z3="1.48235"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8875"
                        y3="1.1573"
                        z3="1.8579"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.4150"
                        y3="0.29252"
                        z3="-2.34719"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.90854"
                        y3="0.99341"
                        z3="2.9868"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.04079"
                        y3="0.9248"
                        z3="-1.24347"/>
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                        id="a41"
                        x3="4.35016"
                        y3="3.0791"
                        z3="1.29247"/>
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                        id="a42"
                        x3="3.87995"
                        y3="2.21636"
                        z3="-2.90129"/>
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                        z3="2.60486"/>
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                        x3="-1.73382"
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                        z3="-1.62189"/>
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                        id="a45"
                        x3="4.84871"
                        y3="3.61475"
                        z3="-1.08557"/>
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                        x3="0.20528"
                        y3="-5.12667"
                        z3="1.56505"/>
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                        id="a47"
                        x3="0.99266"
                        y3="-5.21124"
                        z3="-2.67969"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.87711"
                        y3="5.27108"
                        z3="-0.69214"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.9082"
                        y3="2.78271"
                        z3="1.10994"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.49466"
                        y3="-7.50174"
                        z3="1.4826"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.30629"
                        y3="-7.60957"
                        z3="-2.75104"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.43763"
                        y3="-8.75096"
                        z3="-0.66745"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.57184"
                        y3="7.04823"
                        z3="-1.07916"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.59791"
                        y3="4.56318"
                        z3="0.71711"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.93179"
                        y3="6.69594"
                        z3="-0.37619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C29H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</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/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/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-29872.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=000254563.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254563</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">7 9 4 5 7 32 6 33 34 10 11 9 35 36 8 12 13 14 16 37 17 38 18 39 19 40 22 23 18 19 21 20 41 20 42 43 44 45 24 25 26 46 27 47 29 48 30 49 28 50 28 51 52 31 53 31 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2163 1.2151 1.5428 1.5105 1.528 1.1318 1.5315 1.1091 1.11 1.4032 1.4032 1.5098 1.11 1.1181 1.4938 1.4061 1.4021 1.4992 1.3972 1.0895 1.3973 1.0895 1.3941 1.0944 1.3958 1.0919 1.4016 1.4035 1.4045 1.4042 1.4804 1.3985 1.089 1.3985 1.0889 1.0892 1.0894 1.0878 1.4038 1.4038 1.3975 1.0901 1.3972 1.0929 1.3972 1.0892 1.3972 1.0892 1.3993 1.0889 1.3985 1.0889 1.0896 1.3987 1.0889 1.3987 1.0889 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 4 5 5 7 3 3 3 6 6 33 3 3 10 4 4 4 9 9 35 1 1 3 7 7 12 2 2 6 5 5 16 5 5 17 8 8 18 8 8 19 9 9 22 18 18 19 10 10 20 11 11 20 12 12 15 13 13 15 16 16 17 15 15 24 14 14 26 14 14 27 21 21 29 21 21 30 22 22 28 23 23 28 26 26 27 24 24 31 25 25 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 7 32 7 32 32 6 33 34 33 34 34 10 11 11 9 35 36 35 36 36 3 8 8 12 13 13 6 14 14 16 37 37 17 38 38 18 39 39 19 40 40 22 23 23 19 21 21 20 41 41 20 42 42 15 43 43 15 44 44 17 45 45 24 25 25 26 46 46 27 47 47 29 48 48 30 49 49 28 50 50 28 51 51 27 52 52 31 53 53 31 54 54 30 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">109.2674 112.3069 106.938 111.1381 109.8029 107.2655 113.3006 108.6755 109.3264 109.837 108.7694 106.7223 120.7395 119.5625 119.687 114.2872 109.0815 108.8673 110.0933 109.1976 104.8854 121.5043 120.4426 118.0497 117.7176 122.9014 119.3784 123.0863 120.493 116.4197 120.0156 120.1363 119.8482 120.017 120.1237 119.8572 120.5296 119.0667 120.4034 120.2785 120.4448 119.2766 122.0329 118.1509 119.808 119.7159 120.153 120.1311 120.244 119.7838 119.9722 120.239 119.7917 119.9693 119.9114 120.1442 119.9435 120.1851 119.9698 119.844 119.7952 120.0967 120.1081 120.0846 120.1015 119.8139 119.9386 120.5297 119.5286 120.123 119.3748 120.5006 119.9427 119.9142 120.1417 119.9427 119.9211 120.1349 120.1245 119.8933 119.9822 119.927 119.9569 120.1152 120.0716 119.9395 119.9885 120.1835 119.8419 119.9745 120.1835 119.8402 119.9763 119.9329 120.034 120.0331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">5 5 5 7 7 7 32 32 32 4 4 7 7 32 32 4 4 5 5 32 32 3 3 3 33 33 33 34 34 34 3 3 11 11 3 3 10 10 4 4 35 35 36 36 1 1 3 3 7 7 13 13 7 7 12 12 2 2 6 6 5 5 37 37 5 5 38 38 8 8 39 39 8 8 40 40 9 9 23 23 9 9 22 22 19 19 21 21 18 18 21 21 18 18 19 19 10 10 41 41 11 11 42 42 15 15 25 25 15 15 24 24 14 14 46 46 14 14 47 47 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 24 24 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 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 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">6 33 34 6 33 34 6 33 34 10 11 10 11 10 11 1 8 1 8 1 8 9 35 36 9 35 36 9 35 36 16 37 16 37 17 38 17 38 2 14 2 14 2 14 12 13 12 13 18 39 18 39 19 40 19 40 22 23 22 23 20 41 20 41 20 42 20 42 15 43 15 43 15 44 15 44 26 46 26 46 27 47 27 47 12 43 12 43 13 44 13 44 24 25 24 25 17 45 17 45 16 45 16 45 29 48 29 48 30 49 30 49 28 50 28 50 28 51 28 51 31 53 31 53 31 54 31 54 27 52 27 52 26 52 26 52 30 55 30 55 29 55 29 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-172.9605 -50.5767 65.553 63.2373 -174.3789 -58.2492 -54.1694 68.2144 -175.6559 -79.4972 99.296 44.9916 -136.2152 163.5093 -17.6975 4.5278 -174.8037 -118.2255 62.443 121.7393 -57.5923 64.396 -171.8991 -57.9784 -57.34 66.365 -179.7144 -173.8055 -50.1005 63.8202 179.3412 -0.635 0.5495 -179.4267 -179.2312 0.2346 -0.4252 179.0407 -17.3633 162.2691 -140.5229 39.1095 104.8308 -75.5368 14.3739 -165.0317 -166.2872 14.3072 -179.7837 0.021 -0.3564 179.4483 179.7104 -0.2474 0.3142 -179.6436 -148.5009 30.4594 31.8566 -149.1832 -0.2844 179.7349 179.6919 -0.2889 0.035 179.9798 -179.4323 0.5125 0.1342 -179.5225 -179.6678 0.6755 -0.0517 -179.6836 179.9066 0.2747 179.5395 0.1722 0.596 -178.7713 -179.9866 -0.44 -1.0024 178.5442 0.1311 179.7885 -179.9184 -0.261 -0.1726 179.4598 179.8769 -0.4907 122.8375 -57.1545 -57.2123 122.7958 -0.1073 179.9707 179.8734 -0.0486 0.2322 -179.8458 -179.7125 0.2095 -179.8748 -0.2946 0.1172 179.6974 -179.8862 -0.31 0.1218 179.6979 0.1374 -179.773 179.511 -0.3994 0.6727 -179.6782 -178.8687 0.7803 -0.2387 179.7686 -179.818 0.1894 -0.2402 179.7613 -179.8155 0.186 -0.4694 179.754 179.4409 -0.3357 0.0634 179.8399 -179.5851 0.1914 0.1209 -179.8757 -179.8864 0.1169 0.1193 -179.884 -179.8822 0.1145</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">308</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 21016 LenP2D= 62982.</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= 358 RedAO= T EigKep= 6.23D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 14 out of a maximum of 308</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="159">0.00140 0.00269 0.00395 0.00485 0.00597 0.00745 0.00790 0.00912 0.01485 0.01659 0.01694 0.01737 0.01742 0.02024 0.02042 0.02049 0.02054 0.02061 0.02071 0.02080 0.02081 0.02084 0.02087 0.02089 0.02091 0.02095 0.02103 0.02103 0.02105 0.02106 0.02107 0.02108 0.02109 0.02109 0.02111 0.02111 0.02112 0.02115 0.02117 0.02117 0.02118 0.02119 0.02135 0.02183 0.03278 0.03408 0.03890 0.04100 0.04507 0.04865 0.05387 0.05425 0.06468 0.08548 0.09781 0.12450 0.12940 0.15107 0.15763 0.15902 0.15990 0.15992 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16010 0.16021 0.16091 0.16617 0.19704 0.21856 0.21993 0.22000 0.22001 0.22003 0.22005 0.22022 0.22577 0.22775 0.23143 0.23495 0.23544 0.23743 0.24010 0.24220 0.24304 0.24984 0.25010 0.25028 0.25664 0.26502 0.27401 0.28480 0.29661 0.30429 0.30855 0.30913 0.31433 0.32116 0.32458 0.32594 0.32685 0.32946 0.33578 0.34318 0.34492 0.34789 0.34852 0.34862 0.34867 0.34872 0.34884 0.34899 0.34908 0.34929 0.34939 0.34939 0.34940 0.34942 0.34963 0.35002 0.35038 0.35123 0.36139 0.37543 0.41432 0.41593 0.41608 0.41628 0.41659 0.41713 0.41775 0.42261 0.44799 0.45054 0.45176 0.45225 0.45321 0.45451 0.45548 0.45621 0.45842 0.45858 0.45893 0.45950 0.46085 0.46094 0.46573 0.49124 0.79730 0.97295</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37183861D-08.</array>
                     <list cmlx:templateRef="iterationList">
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.140968e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">7 9 4 5 7 32 6 33 34 10 11 9 35 36 8 12 13 14 16 37 17 38 18 39 19 40 22 23 18 19 21 20 41 20 42 43 44 45 24 25 26 46 27 47 29 48 30 49 28 50 28 51 52 31 53 31 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2711 1.2697 1.5538 1.5359 1.5423 1.1055 1.5407 1.1052 1.1049 1.4186 1.4182 1.5305 1.1096 1.1079 1.4999 1.4222 1.4213 1.5047 1.4126 1.0968 1.4128 1.0972 1.4039 1.095 1.4067 1.0938 1.4216 1.4219 1.4252 1.4233 1.4897 1.4142 1.096 1.4144 1.0961 1.0956 1.0953 1.0958 1.4231 1.4231 1.4113 1.0947 1.4084 1.0952 1.4106 1.0958 1.4108 1.0958 1.4145 1.0954 1.4164 1.0955 1.0958 1.4144 1.0957 1.4144 1.0957 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 4 5 5 7 3 3 3 6 6 33 3 3 10 4 4 4 9 9 35 1 1 3 7 7 12 2 2 6 5 5 16 5 5 17 8 8 18 8 8 19 9 9 22 18 18 19 10 10 20 11 11 20 12 12 15 13 13 15 16 16 17 15 15 24 14 14 26 14 14 27 21 21 29 21 21 30 22 22 28 23 23 28 26 26 27 24 24 31 25 25 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 7 32 7 32 32 6 33 34 33 34 34 10 11 11 9 35 36 35 36 36 3 8 8 12 13 13 6 14 14 16 37 37 17 38 38 18 39 39 19 40 40 22 23 23 19 21 21 20 41 41 20 42 42 15 43 43 15 44 44 17 45 45 24 25 25 26 46 46 27 47 47 29 48 48 30 49 49 28 50 50 28 51 51 27 52 52 31 53 53 31 54 54 30 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">109.9913 111.8419 107.3842 110.5325 107.9446 109.012 114.3972 107.5823 108.6324 109.5121 108.5334 108.0063 121.0575 120.0165 118.846 114.4704 109.3185 109.9338 107.7551 109.6821 105.2528 120.3904 120.1516 119.4552 118.4654 123.1908 118.3432 121.1694 120.1451 118.6833 120.5518 119.6068 119.8409 120.666 119.3304 119.998 120.926 117.989 121.0825 120.6285 120.3512 119.0201 122.4665 118.4616 119.0718 117.8153 121.1483 121.0364 120.2552 119.788 119.9569 120.1388 119.8446 120.0165 121.0287 119.4558 119.4875 121.2582 119.2234 119.4922 119.54 120.2437 120.2163 120.9061 120.9652 118.1287 120.3546 120.366 119.2791 120.5561 117.9851 121.4587 120.9593 119.6003 119.4098 120.9619 119.5849 119.4222 120.112 119.9145 119.9735 119.9942 120.0255 119.9803 119.9113 120.008 120.0807 120.2719 119.7121 120.0133 120.2643 119.7084 120.025 119.4138 120.2907 120.2955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">5 5 5 7 7 7 32 32 32 4 4 7 7 32 32 4 4 5 5 32 32 3 3 3 33 33 33 34 34 34 3 3 11 11 3 3 10 10 4 4 35 35 36 36 1 1 3 3 7 7 13 13 7 7 12 12 2 2 6 6 5 5 37 37 5 5 38 38 8 8 39 39 8 8 40 40 9 9 23 23 9 9 22 22 19 19 21 21 18 18 21 21 18 18 19 19 10 10 41 41 11 11 42 42 15 15 25 25 15 15 24 24 14 14 46 46 14 14 47 47 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 24 24 53 53 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 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 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">6 33 34 6 33 34 6 33 34 10 11 10 11 10 11 1 8 1 8 1 8 9 35 36 9 35 36 9 35 36 16 37 16 37 17 38 17 38 2 14 2 14 2 14 12 13 12 13 18 39 18 39 19 40 19 40 22 23 22 23 20 41 20 41 20 42 20 42 15 43 15 43 15 44 15 44 26 46 26 46 27 47 27 47 12 43 12 43 13 44 13 44 24 25 24 25 17 45 17 45 16 45 16 45 29 48 29 48 30 49 30 49 28 50 28 50 28 51 28 51 31 53 31 53 31 54 31 54 27 52 27 52 26 52 26 52 30 55 30 55 29 55 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-172.0622 -50.1613 66.5213 64.7141 -173.385 -56.7024 -54.8401 67.0608 -176.2566 -79.4744 97.2352 44.5131 -138.7773 163.653 -19.6373 17.5315 -163.0693 -105.3854 74.0139 136.1231 -44.4776 67.324 -171.7069 -56.64 -53.5149 67.4542 -177.4789 -171.2051 -50.236 64.8309 177.2904 -2.9352 0.543 -179.6826 -177.1175 2.027 -0.3354 178.8091 -0.6125 178.8378 -122.4405 57.0098 123.4858 -57.064 -0.9927 179.2938 179.6066 -0.107 -179.6764 0.8922 0.0512 -179.3801 179.6516 -0.535 -0.0622 179.7511 -179.1934 0.9219 1.3505 -178.5341 -0.3413 179.6514 179.8848 -0.1225 -0.0757 179.7969 -179.2144 0.6581 -0.0198 -178.0874 179.3939 1.3263 0.0423 -178.0862 -179.7735 2.098 -179.8147 0.3739 0.0693 -179.7421 179.7976 -0.1628 -0.0911 179.9485 -0.0018 178.0652 -179.9655 -1.8985 -0.0094 178.1141 179.9543 -1.9222 147.5914 -32.3644 -32.3711 147.673 -0.0765 179.9913 179.9309 -0.0014 0.2834 -179.7843 -179.5888 0.3434 -179.9824 -2.0064 -0.0253 177.9507 -179.9616 -2.0018 0.0814 178.0411 0.0095 -179.9364 179.823 -0.123 0.0339 -179.966 179.9929 -0.007 -0.0391 179.3694 -178.0189 1.3896 -0.0733 179.3751 -178.0363 1.4121 -0.0677 179.9964 179.8782 -0.0577 0.0461 179.9819 -179.9541 -0.0182 0.0483 -179.9824 -179.3585 0.6108 0.0074 -179.9619 -179.4392</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.62933"
                                 y3="-0.792778"
                                 z3="2.274174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.918208"
                                 y3="-2.896515"
                                 z3="-1.543325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.659375"
                                 y3="-0.575487"
                                 z3="0.118155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.542051"
                                 y3="-1.776801"
                                 z3="0.515508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.542571"
                                 y3="0.605678"
                                 z3="-0.207956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.750843"
                                 y3="-3.07502"
                                 z3="0.700288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.641682"
                                 y3="-0.220173"
                                 z3="1.201173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.358285"
                                 y3="0.848466"
                                 z3="0.901996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.095294"
                                 y3="-3.587399"
                                 z3="-0.559555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.098303"
                                 y3="1.389645"
                                 z3="0.814567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.830058"
                                 y3="0.906015"
                                 z3="-1.54816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.092257"
                                 y3="1.377242"
                                 z3="1.9785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.596625"
                                 y3="1.32719"
                                 z3="-0.394084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.667084"
                                 y3="-5.024084"
                                 z3="-0.55182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.276158"
                                 y3="2.853639"
                                 z3="0.466108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.924355"
                                 y3="2.470567"
                                 z3="0.496027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.659017"
                                 y3="1.986792"
                                 z3="-1.860023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.043806"
                                 y3="2.373525"
                                 z3="1.765357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.549022"
                                 y3="2.323999"
                                 z3="-0.612072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.205656"
                                 y3="2.77234"
                                 z3="-0.840279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.284104"
                                 y3="3.9128"
                                 z3="0.233892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.239624"
                                 y3="-5.666118"
                                 z3="0.618445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.68082"
                                 y3="-5.725665"
                                 z3="-1.767267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.910838"
                                 y3="5.115661"
                                 z3="-0.386136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.61562"
                                 y3="3.717277"
                                 z3="0.633167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.159185"
                                 y3="-7.00474"
                                 z3="0.573682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.289595"
                                 y3="-7.06634"
                                 z3="-1.807471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.129829"
                                 y3="-7.706171"
                                 z3="-0.636762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.863982"
                                 y3="6.114325"
                                 z3="-0.60148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.564691"
                                 y3="4.718172"
                                 z3="0.410232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.19089"
                                 y3="5.917179"
                                 z3="-0.205429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.076918"
                                 y3="-0.884289"
                                 z3="-0.801798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.320569"
                                 y3="-1.917908"
                                 z3="-0.261661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.073799"
                                 y3="-1.544851"
                                 z3="1.461836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.421408"
                                 y3="-3.851467"
                                 z3="1.124162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.968257"
                                 y3="-2.913308"
                                 z3="1.482348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.887496"
                                 y3="1.157302"
                                 z3="1.857902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.414998"
                                 y3="0.292521"
                                 z3="-2.347189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.908541"
                                 y3="0.993406"
                                 z3="2.986801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.040794"
                                 y3="0.924796"
                                 z3="-1.243467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.350156"
                                 y3="3.079104"
                                 z3="1.292469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.87995"
                                 y3="2.216362"
                                 z3="-2.901289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.603274"
                                 y3="2.784151"
                                 z3="2.604855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.733821"
                                 y3="2.688636"
                                 z3="-1.621886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.848714"
                                 y3="3.614752"
                                 z3="-1.085575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.205281"
                                 y3="-5.126665"
                                 z3="1.565054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.992664"
                                 y3="-5.21124"
                                 z3="-2.679688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.877112"
                                 y3="5.271078"
                                 z3="-0.69214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.908195"
                                 y3="2.782712"
                                 z3="1.109935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.49466"
                                 y3="-7.50174"
                                 z3="1.482602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.306293"
                                 y3="-7.609566"
                                 z3="-2.751035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.437634"
                                 y3="-8.750955"
                                 z3="-0.667451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.571841"
                                 y3="7.048231"
                                 z3="-1.079159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.597911"
                                 y3="4.563177"
                                 z3="0.717111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.931792"
                                 y3="6.695943"
                                 z3="-0.376189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C29H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3090999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1951119 0.0676374 0.0557219</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-9.91595 -9.91490 -9.91459 -9.91457 -9.91289 -9.91189 -9.91137 -9.91057 -9.91005 -9.90979 -9.90642 -9.90625 -9.90587 -9.90578 -9.90570 -9.90496 -9.90474 -9.90460 -9.90195 -9.90016 -9.90011 -9.89898 -9.89752 -9.89738 -9.89735 -9.89558 -0.98299 -0.97804 -0.80170 -0.79423 -0.78667 -0.78001 -0.73862 -0.71910 -0.70816 -0.68928 -0.68662 -0.68420 -0.68026 -0.67628 -0.66677 -0.63802 -0.59684 -0.57602 -0.56353 -0.55914 -0.54865 -0.54697 -0.54175 -0.53559 -0.52368 -0.49924 -0.49059 -0.47738 -0.46657 -0.46192 -0.44684 -0.42963 -0.42276 -0.42060 -0.41603 -0.41510 -0.40740 -0.40406 -0.39915 -0.39744 -0.39332 -0.38578 -0.38459 -0.38249 -0.38116 -0.37784 -0.37296 -0.37117 -0.36086 -0.35561 -0.34506 -0.33638 -0.33517 -0.33161 -0.33135 -0.32181 -0.32006 -0.31604 -0.31359 -0.30862 -0.30615 -0.30082 -0.30037 -0.29754 -0.28771 -0.28701 -0.24468 -0.23873 -0.23729 -0.23548 -0.23103 -0.22582 -0.22058 -0.21533 -0.20519 -0.19460</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.08720 -0.08297 -0.04488 -0.04421 -0.03772 -0.03603 -0.03138 -0.02860 -0.01070 0.00531 0.08192 0.08579 0.08972 0.09489 0.09812 0.10056 0.10205 0.10393 0.11147 0.11614 0.12256 0.12750 0.13218 0.13517 0.13684 0.13709 0.14008 0.14213 0.14429 0.14824 0.15093 0.15675 0.16096 0.16361 0.16834 0.16938 0.17509 0.18156 0.18333 0.19264 0.19492 0.20287 0.20656 0.20858 0.20964 0.21414 0.21588 0.21931 0.22394 0.22771 0.23248 0.23793 0.24861 0.25453 0.25838 0.26234 0.26416 0.26747 0.27024 0.27467 0.27905 0.27965 0.29026 0.29304 0.29482 0.29904 0.30117 0.30396 0.30840 0.31775 0.32297 0.32526 0.32913 0.32926 0.33221 0.33923 0.34173 0.34609 0.34970 0.35327 0.35969 0.36361 0.36507 0.36572 0.36928 0.36999 0.37517 0.37610 0.37818 0.38004 0.38175 0.38286 0.38930 0.39297 0.39659 0.40105 0.40239 0.40339 0.40853 0.41167 0.41505 0.41625 0.42270 0.42453 0.42865 0.43028 0.43854 0.43934 0.44760 0.44946 0.45129 0.45595 0.46265 0.46698 0.47043 0.47734 0.48396 0.48814 0.49073 0.49990 0.50664 0.51427 0.51715 0.52328 0.53629 0.54530 0.55698 0.56089 0.56660 0.57939 0.58636 0.59265 0.59485 0.60476 0.60670 0.61368 0.62553 0.63041 0.63301 0.63983 0.64217 0.64417 0.64812 0.65484 0.66087 0.66352 0.66979 0.67256 0.67542 0.68356 0.70104 0.70775 0.72438 0.73965 0.74491 0.75184 0.76940 0.78542 0.79498 0.80398 0.81209 0.84305 0.85788 0.86047 0.87720 0.89706 0.90424 0.90754 0.91680 0.91912 0.92578 0.92670 0.93476 0.95383 0.95656 0.96013 0.96499 0.97097 0.97661 0.98595 0.99052 0.99862 1.01744 1.03810 1.04162 1.04448 1.05329 1.06842 1.08528 1.09494 1.10718 1.11111 1.11723 1.12977 1.14890 1.16022 1.16783 1.18452 1.19396 1.19746 1.21167 1.23220 1.23281 1.25382 1.27024 1.27555 1.31656 1.32543 1.33618 1.35907 1.38234 1.42248 1.45566 1.47686 1.48616 1.49653 1.51121 1.55744 1.69164 1.75209 22.27853 22.31066 22.36837 22.43755 22.50380 22.53390 22.54672 22.55111 22.55728 22.56688 22.57975 22.58258 22.59395 22.61591 22.63496 22.66051 22.67761 22.68093 22.68235 22.69659 22.70177 22.71171 22.71324 22.73671 22.75636 22.78826 22.79416 22.80185 22.81597 41.54717 41.57656</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4351 -0.3156 -0.3732</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.8919 -146.3078 -176.1087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2732 -3.9546 -3.9632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4558 18.1284 -11.6726 -2.2732 -3.9546 -3.9632</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.8250 -125.7424 -20.8375 -32.3434 84.3908 20.2681 24.1031 -7.9679 -37.6210 5.1687</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7315.0725 -14542.3203 -1511.5623 2029.8031 201.1379 2246.2921 -491.1253 236.6707 -320.9338 -3808.4244 -1537.5641 -2909.3699 -136.3519 135.0039 825.7129</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="1.095746"
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                                 z3="2.463696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-2.902302"
                                 z3="-1.694829">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.462226"
                                 z3="0.186476">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.794737"
                                 y3="-1.728458"
                                 z3="0.578723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.701888"
                                 z3="-0.112328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-3.00924"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-1.45133">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.2186"
                                 z3="1.9720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="C"
                                 id="a14"
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                                 y3="-4.778791"
                                 z3="-0.584428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.338385"
                                 y3="2.64826"
                                 z3="0.418259">
                              <property dictRef="g:atomicType">
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                                 y3="2.485649"
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                                 id="a17"
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                                 y3="2.024115"
                                 z3="-1.737713">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.143325"
                                 y3="2.086848"
                                 z3="1.713623">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-1.410646"
                                 y3="2.299636"
                                 z3="-0.60323">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.803849"
                                 y3="2.775434"
                                 z3="-0.68616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.475059"
                                 y3="3.570471"
                                 z3="0.141322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.26627"
                                 y3="-5.498118"
                                 z3="0.61218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.011181"
                                 y3="-5.264576"
                                 z3="-1.814272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.348001"
                                 y3="4.622625"
                                 z3="-0.808498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-4.717798"
                                 y3="3.425079"
                                 z3="0.819278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.506666"
                                 y3="-6.678388"
                                 z3="0.577023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-0.759745"
                                 y3="-6.442717"
                                 z3="-1.848995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.020564"
                                 y3="-7.153778"
                                 z3="-0.652103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.423495"
                                 y3="5.496764"
                                 z3="-1.071341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.79449"
                                 y3="4.297994"
                                 z3="0.556368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.653278"
                                 y3="5.339034"
                                 z3="-0.390607">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.43307"
                                 y3="-0.697471"
                                 z3="-0.742663">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="3.572505"
                                 y3="-1.878951"
                                 z3="-0.191992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.300984"
                                 y3="-1.539017"
                                 z3="1.542431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.576055"
                                 y3="-3.820338"
                                 z3="1.137623">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="1.138474"
                                 y3="-2.850806"
                                 z3="1.451752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.259847"
                                 y3="1.233911"
                                 z3="1.977539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.869157"
                                 y3="0.40576"
                                 z3="-2.268012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.914474"
                                 y3="0.794505"
                                 z3="2.969376">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.358187"
                                 y3="1.189789"
                                 z3="-1.157828">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.89212"
                                 y3="3.062811"
                                 z3="1.472267">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="2.237607"
                                 z3="-2.777378">
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                                 id="a43"
                                 x3="-2.822383"
                                 y3="2.361601"
                                 z3="2.528291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.55222"
                                 y3="2.690569"
                                 z3="-1.616532">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.519088"
                                 y3="3.575736"
                                 z3="-0.907059">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.654765"
                                 y3="-5.140939"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.227596"
                                 y3="-4.696094"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.391284"
                                 y3="4.777639"
                                 z3="-1.319787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.852536"
                                 y3="2.603476"
                                 z3="1.531691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.709434"
                                 y3="-7.22643"
                                 z3="1.503597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.157822"
                                 y3="-6.809465"
                                 z3="-2.801444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.62049"
                                 y3="-8.070474"
                                 z3="-0.67744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.299876"
                                 y3="6.306382"
                                 z3="-1.799225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.74564"
                                 y3="4.160969"
                                 z3="1.082773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.488837"
                                 y3="6.017565"
                                 z3="-0.594711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C29H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3090999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1537144 0.0752716 0.0568574</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= 331 332 332 332 333 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 21051 LenP2D= 62698.</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= 358 RedAO= T EigKep= 6.07D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 332 332 332 332 332 MxSgAt= 55 MxSgA2= 55.</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">-1267.74828145606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.91703948867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168758032608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.09926493101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182225442340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.02136875440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.077896176611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.11077543240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.089406677997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22724780565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116472373248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22849641069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001248605040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22869289384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196483149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22872104452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028150689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22895330004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232255514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22897995607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026656030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22897245783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007498234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22898111865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008660812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22898141044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22898141519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22898141540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22898141555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.22898141558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1268.22898142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.263132968388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.290722074569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.089198136830e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</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">-1.71173612e-01 -1.24165915e-01 -1.46810777e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000658248 -0.034192824 0.069622416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007977077 0.041519696 -0.064394865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005936942 -0.007001719 -0.012027050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002499702 -0.000291899 0.002452318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008525291 -0.003968646 -0.002388757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003434450 -0.000339329 0.015330406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212608 0.028166098 -0.059069868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005074218 -0.004971166 0.003949957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006467432 -0.043310619 0.054524670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201995 -0.001320354 0.005018764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055207 -0.001358028 -0.004035276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416712 -0.002287839 0.010838105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004874724 -0.001402804 -0.010897267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982842 0.009058312 -0.002425257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007899557 0.008481821 -0.002532032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004165477 0.005205204 0.008121898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002376101 0.001535949 -0.010525060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155090 -0.002907144 0.006465439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120485 0.001090923 -0.006133075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006036380 0.008023471 -0.002056241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007355662 -0.007655693 0.001485631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001102067 0.001361774 0.010116505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758179 0.001874071 -0.010692939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004733711 0.001817098 -0.004876527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003073033 -0.003430978 0.005295668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003453668 -0.003854592 0.008723955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000950051 -0.002765257 -0.009685146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003361904 -0.011161213 0.000612364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003088241 0.008792398 -0.004973790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009901380 -0.001715566 0.003454750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007391525 0.007774208 -0.001717974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009532342 0.005090653 0.010748109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852497 0.000711756 0.000254540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001863494 -0.000048038 -0.001615990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002598059 -0.000701078 -0.002434491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003863865 -0.000854993 -0.003698996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001596781 -0.001107708 0.004689174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678443 -0.003187121 -0.002714840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001413286 -0.001012186 -0.000157629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147170 -0.000337675 -0.000833110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001989263 0.002910396 0.003369652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001215179 0.001294198 -0.004716799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202653 0.002435092 0.002712701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588714 0.001393446 -0.003374174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003168985 0.004335012 -0.001250653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374136 0.001862175 0.002922792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000685584 0.001879045 -0.000598748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004417064 0.000143446 -0.000660157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000646979 -0.004157892 0.001494358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001693679 -0.002021897 0.003680436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278730 -0.002464273 -0.003807737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185116 -0.004107193 -0.000024919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001239738 0.004211682 -0.001875313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004585356 -0.000675221 0.001103717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003463955 0.003643024 -0.000793645</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069622416</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012190122</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">-1268.25160074162</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162049893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019757317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162050168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162055191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162057806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162058151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162058166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162058176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162058171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1268.25162058</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.261617419665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.224729619917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.057076622957e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</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="358">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="358">-18.754626 -18.751239 -9.989394 -9.984969 -9.929788 -9.925007 -9.923905 -9.922352 -9.921829 -9.919346 -9.919150 -9.917861 -9.916809 -9.915828 -9.915360 -9.913562 -9.913367 -9.913340 -9.913134 -9.912891 -9.912563 -9.912444 -9.911701 -9.909069 -9.904365 -9.903710 -9.903296 -9.903090 -9.901810 -9.900339 -9.893446 -0.948522 -0.945280 -0.797300 -0.788616 -0.779256 -0.775578 -0.733577 -0.717157 -0.705250 -0.687732 -0.686778 -0.681666 -0.678648 -0.671298 -0.666695 -0.636867 -0.597059 -0.577682 -0.566574 -0.559194 -0.546271 -0.544983 -0.538031 -0.535828 -0.522820 -0.498588 -0.488613 -0.477074 -0.462659 -0.460403 -0.445192 -0.432498 -0.423791 -0.418883 -0.416554 -0.411309 -0.406250 -0.398611 -0.398342 -0.397008 -0.391240 -0.384891 -0.384546 -0.383525 -0.376643 -0.375150 -0.370119 -0.368115 -0.355635 -0.350740 -0.345356 -0.337858 -0.336866 -0.329862 -0.325182 -0.318667 -0.315631 -0.313824 -0.312514 -0.309527 -0.307115 -0.302252 -0.298626 -0.295343 -0.288083 -0.285668 -0.255052 -0.239954 -0.236741 -0.236169 -0.233004 -0.223461 -0.219804 -0.210770 -0.204622 -0.197157 -0.100618 -0.096251 -0.048911 -0.048775 -0.047630 -0.041761 -0.035218 -0.032720 -0.009798 0.005449 0.079621 0.083103 0.085530 0.088204 0.092584 0.097176 0.099131 0.100495 0.110365 0.114727 0.121773 0.122648 0.125999 0.127476 0.131768 0.133110 0.136443 0.136952 0.142256 0.146264 0.148733 0.155706 0.156739 0.163145 0.164957 0.171396 0.177794 0.179410 0.184269 0.188664 0.195896 0.198656 0.200573 0.202680 0.207236 0.208439 0.211079 0.212538 0.219484 0.223148 0.229545 0.229751 0.240905 0.248856 0.253545 0.255922 0.259913 0.264565 0.268479 0.272069 0.273463 0.276439 0.283321 0.284216 0.289006 0.290555 0.301714 0.302887 0.306996 0.309514 0.316856 0.321219 0.324773 0.328596 0.331625 0.337343 0.338946 0.339623 0.344461 0.348896 0.351385 0.354479 0.359335 0.360736 0.362252 0.365383 0.367673 0.370374 0.372354 0.374612 0.377352 0.378559 0.383747 0.386242 0.388908 0.389335 0.395494 0.399473 0.402315 0.405453 0.406075 0.414095 0.415646 0.417346 0.418233 0.426370 0.429005 0.433405 0.436640 0.442399 0.445300 0.448574 0.455374 0.463085 0.464416 0.468943 0.475032 0.478148 0.481534 0.483203 0.495455 0.496408 0.505148 0.513064 0.514125 0.532342 0.544678 0.551481 0.556696 0.560361 0.563496 0.565790 0.587244 0.593561 0.598523 0.606413 0.610472 0.613701 0.619247 0.622152 0.624075 0.632188 0.632380 0.634487 0.642357 0.648588 0.656337 0.661316 0.667581 0.686355 0.698199 0.712805 0.717259 0.731533 0.741787 0.754158 0.761750 0.776617 0.797578 0.800721 0.817398 0.829301 0.860417 0.863553 0.877698 0.882230 0.892863 0.906623 0.911311 0.920017 0.921038 0.928005 0.928759 0.934620 0.946197 0.954860 0.959000 0.971632 0.974512 0.984694 0.991926 1.003324 1.019054 1.027927 1.043946 1.045338 1.063500 1.072599 1.078605 1.091057 1.106761 1.120318 1.127904 1.135308 1.151745 1.168230 1.169281 1.181356 1.187868 1.199498 1.222896 1.233553 1.240314 1.256153 1.269417 1.275979 1.308884 1.313727 1.341160 1.349183 1.374865 1.393716 1.443341 1.477768 1.479942 1.486377 1.510516 1.547597 1.683877 1.769416 22.277916 22.303204 22.363786 22.437337 22.496380 22.525654 22.541541 22.545809 22.548365 22.561159 22.571940 22.577818 22.590320 22.608948 22.619105 22.649708 22.669815 22.672567 22.684902 22.688453 22.698885 22.706080 22.713654 22.728182 22.750352 22.766955 22.768098 22.783728 22.799572 41.547743 41.583152</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">29.117068 29.116653 15.955910 15.955013 15.954280 15.954134 15.953287 15.956080 15.954456 15.955516 15.952884 15.955697 15.953600 15.955085 15.954475 15.955723 15.953736 15.955002 15.956360 15.953887 15.954692 15.954719 15.953859 15.954784 15.955754 15.955554 15.956341 15.955080 15.954633 15.954340 15.956866 2.610281 2.607811 1.490995 1.510488 1.488793 1.493841 1.489548 1.581097 1.596326 1.594847 1.595367 1.572559 1.631688 1.604816 1.677253 1.622625 1.576561 1.569024 1.412457 1.464744 1.496402 1.446757 1.529529 1.548494 1.453793 1.321729 1.155170 1.199239 1.313851 1.032754 1.248804 1.345120 1.342934 1.365777 1.282384 1.458835 1.258075 1.331839 1.334420 1.378591 1.328298 1.234019 1.196516 1.409667 1.240960 1.263038 1.862803 1.275802 1.294148 1.517409 1.386647 1.133406 1.400086 1.260762 1.343263 1.383004 1.420708 1.222323 1.279631 1.415905 1.502181 1.362863 1.389100 1.379161 1.506277 1.493495 1.265336 1.187153 1.292344 1.141926 1.139834 1.140182 1.352559 1.435303 2.114374 2.277144 1.698614 1.736723 1.384891 1.388632 1.524046 1.408564 1.393108 1.462974 1.695164 1.691087 1.286317 1.411962 1.341342 1.183185 1.198066 1.481116 1.546954 1.421357 1.440255 1.434176 1.240635 1.183725 1.352087 1.160165 1.145823 1.168060 1.216156 1.195349 1.322161 1.234373 1.250000 1.373215 1.386233 1.291372 1.406458 1.452974 1.405816 1.476178 1.504450 1.380062 1.383425 1.241536 1.388256 1.086563 1.345038 1.260437 0.999135 1.027345 1.301301 1.422164 1.412945 1.255136 1.337540 1.283824 1.336004 1.359760 1.394640 1.574950 1.341863 1.446537 1.398373 1.623827 1.588596 1.548913 1.361867 1.546844 1.685899 1.700474 1.397271 1.445849 1.344485 1.528033 1.618112 1.514112 1.493402 1.546842 1.848827 1.682022 1.598382 1.536119 1.583701 1.720758 1.610989 1.682962 1.577367 1.792338 1.723811 1.750653 1.708173 1.654000 1.588923 1.559980 1.812112 1.653580 1.891155 1.876248 1.813266 1.999087 1.775463 1.924184 1.757560 1.935115 2.045134 1.858421 1.926669 1.835650 1.920835 1.865559 2.103223 2.024066 2.028585 2.039348 1.986906 1.947147 2.005800 1.833278 2.232627 1.994356 1.867947 1.812380 1.912118 2.098202 2.103298 2.154392 2.123474 2.360240 2.033592 2.087677 2.043428 2.075221 1.950906 2.240660 2.210768 2.144068 2.152030 2.430059 2.959683 2.372555 2.599811 2.590263 2.703023 2.935645 2.563202 2.593413 2.384056 2.258287 2.028127 2.278803 2.202029 2.085282 2.436542 2.517567 2.661296 2.476272 2.455174 2.406144 2.215837 2.443150 2.463414 2.318049 2.196715 2.347415 2.484169 2.474169 2.673831 2.691151 2.790591 2.835847 2.759034 2.863808 2.839120 2.951359 2.951661 2.925079 2.839597 2.915248 2.942508 2.953347 2.928823 2.966228 2.936737 2.969018 2.910739 3.104838 3.077569 3.080886 3.052784 2.982658 2.976954 2.922021 2.850023 2.616770 2.621273 2.645764 2.697615 2.592712 2.932929 2.701599 2.679566 2.692300 2.677836 2.779685 2.731256 2.796678 2.805186 2.745389 2.682321 2.742385 3.041443 2.969512 2.808745 2.839286 2.887816 2.895878 2.937046 2.921430 2.947724 3.007516 5.141728 5.222269 57.411104 57.410980 57.406957 57.406854 57.412646 57.414502 57.408639 57.408993 57.406614 57.405945 57.407442 57.407024 57.405596 57.404379 57.401106 57.397714 57.396512 57.396763 57.390843 57.394365 57.386923 57.399063 57.389549 57.398413 57.401154 57.382561 57.380472 57.383304 57.380991 105.844228 105.840820</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.261617419665D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13607.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T05:30:57.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
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               <property>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.230424 -0.238867 -0.370673 -0.453557 0.497260 -0.562440 0.048403 0.328513 0.144966 -0.388540 -0.451328 -0.385659 -0.354923 0.280675 0.356870 -0.232495 -0.229026 -0.400312 -0.417916 -0.247236 0.337310 -0.339928 -0.352264 -0.390297 -0.393550 -0.246593 -0.227819 -0.223033 -0.237469 -0.236405 -0.238590 0.282617 0.229573 0.236749 0.243351 0.277097 0.256043 0.250654 0.274847 0.251198 0.224215 0.224987 0.241159 0.240840 0.227223 0.252990 0.276223 0.240945 0.240000 0.231194 0.232947 0.233316 0.227804 0.227789 0.231586</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">-8.79662712e-01 -1.26881351e-01 -1.86990303e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2359 -0.3225 -0.4753</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3085</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.3335 -149.7754 -176.6930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9163 -1.4659 -8.6010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3995 15.1586 -11.7590 1.9163 -1.4659 -8.6010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.6351 -121.8429 -24.8810 -78.0467 98.8701 26.3559 -4.3575 5.0035 -27.1888 -14.6831</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8850.4184 -13297.9242 -1659.8621 1518.1994 -16.1909 2068.1737 -610.9461 81.8400 -269.1091 -3519.6822 -1786.5228 -2543.8056 -130.0881 287.3235 685.2232</array>
                  </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">-1268.2516206</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.328E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.044E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.527474,11.270018,-8.742544,1.4247253,-1.0898561,-6.3946446</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C29H24O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8796627 -0.1268814 -0.1869903</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.09574625"
                        y3="-0.51866926"
                        z3="2.463696">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014078 0.000018553 -0.000044464</array>
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                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013813 -0.000022974 0.000033070</array>
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                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025818 -0.000018929 -0.000001538</array>
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                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005329 0.000003434 0.000001216</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013942 0.000022647 0.000019678</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        id="a55"
                        x3="-6.4888374"
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254563</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H24O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a1"
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                        y3="-0.51867"
                        z3="2.4637"/>
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                        x3="1.55432"
                        y3="-2.9023"
                        z3="-1.69483"/>
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                        id="a3"
                        x3="1.98405"
                        y3="-0.46223"
                        z3="0.18648"/>
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                        id="a4"
                        x3="2.79474"
                        y3="-1.72846"
                        z3="0.57872"/>
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                        id="a5"
                        x3="2.94042"
                        y3="0.70189"
                        z3="-0.11233"/>
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                        id="a6"
                        x3="1.94896"
                        y3="-3.00924"
                        z3="0.71328"/>
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                        id="a7"
                        x3="0.97426"
                        y3="-0.06504"
                        z3="1.28255"/>
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                        x3="-0.14694"
                        y3="0.87316"
                        z3="0.94747"/>
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                        x3="1.35529"
                        y3="-3.51808"
                        z3="-0.60244"/>
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                        id="a10"
                        x3="3.52794"
                        y3="1.45415"
                        z3="0.93707"/>
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                        id="a11"
                        x3="3.30378"
                        y3="0.99573"
                        z3="-1.45133"/>
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                        id="a12"
                        x3="-1.07086"
                        y3="1.2186"
                        z3="1.9720"/>
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                        id="a13"
                        x3="-0.33509"
                        y3="1.43001"
                        z3="-0.34665"/>
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                        id="a14"
                        x3="0.53401"
                        y3="-4.77879"
                        z3="-0.58443"/>
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                        id="a15"
                        x3="-2.33839"
                        y3="2.64826"
                        z3="0.41826"/>
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                        x3="4.45007"
                        y3="2.48565"
                        z3="0.65205"/>
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                        x3="4.22917"
                        y3="2.02412"
                        z3="-1.73771"/>
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                        id="a18"
                        x3="-2.14332"
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                        z3="-0.60323"/>
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                        x3="4.80385"
                        y3="2.77543"
                        z3="-0.68616"/>
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                        id="a21"
                        x3="-3.47506"
                        y3="3.57047"
                        z3="0.14132"/>
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                        id="a22"
                        x3="0.26627"
                        y3="-5.49812"
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                        id="a23"
                        x3="0.01118"
                        y3="-5.26458"
                        z3="-1.81427"/>
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                        id="a24"
                        x3="-3.3480"
                        y3="4.62263"
                        z3="-0.8085"/>
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                        x3="-4.7178"
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                        z3="0.81928"/>
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                        id="a26"
                        x3="-0.50667"
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                        x3="2.57606"
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                        x3="4.89212"
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                        x3="5.51909"
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                        z3="-0.90706"/>
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                        z3="1.57127"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.2276"
                        y3="-4.69609"
                        z3="-2.72499"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.39128"
                        y3="4.77764"
                        z3="-1.31979"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.85254"
                        y3="2.60348"
                        z3="1.53169"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.70943"
                        y3="-7.22643"
                        z3="1.5036"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.15782"
                        y3="-6.80947"
                        z3="-2.80144"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.62049"
                        y3="-8.07047"
                        z3="-0.67744"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.29988"
                        y3="6.30638"
                        z3="-1.79923"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.74564"
                        y3="4.16097"
                        z3="1.08277"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.48884"
                        y3="6.01757"
                        z3="-0.59471"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C29H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</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/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/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-30873.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=000254563-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">000254563</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000183 0.000048 0.070475 0.023347</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">-1.628433e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2637.7839850073</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C29H24O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.80881"
                                 y3="0.789988"
                                 z3="2.489672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.328541"
                                 y3="0.099232"
                                 z3="-1.554972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.261163"
                                 y3="1.593963"
                                 z3="0.225385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.737655"
                                 y3="1.749886"
                                 z3="0.683727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.66712"
                                 y3="2.97025"
                                 z3="-0.109338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.492944"
                                 y3="0.418742"
                                 z3="0.861028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.402866"
                                 y3="0.878324"
                                 z3="1.288401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.923482"
                                 y3="0.297796"
                                 z3="0.896777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.738779"
                                 y3="-0.348865"
                                 z3="-0.440062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.213458"
                                 y3="3.840318"
                                 z3="0.915111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.629094"
                                 y3="3.41848"
                                 z3="-1.454309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.693737"
                                 y3="-0.364943"
                                 z3="1.891811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.446386"
                                 y3="0.372391"
                                 z3="-0.42278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.492452"
                                 y3="-1.649844"
                                 z3="-0.379693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469253"
                                 y3="-0.862512"
                                 z3="0.259442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.278359"
                                 y3="5.126385"
                                 z3="0.599374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.141579"
                                 y3="4.706047"
                                 z3="-1.771222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.939222"
                                 y3="-0.932988"
                                 z3="1.58054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.694572"
                                 y3="-0.197779"
                                 z3="-0.732363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.317122"
                                 y3="5.564233"
                                 z3="-0.744766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.790932"
                                 y3="-1.463692"
                                 z3="-0.073638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.959391"
                                 y3="-2.205262"
                                 z3="0.842791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.745746"
                                 y3="-2.343271"
                                 z3="-1.594952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.62915"
                                 y3="-0.882386"
                                 z3="-1.06601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.251392"
                                 y3="-2.634363"
                                 z3="0.591695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.665497"
                                 y3="-3.427185"
                                 z3="0.847282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.450839"
                                 y3="-3.562438"
                                 z3="-1.59009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.91351"
                                 y3="-4.107951"
                                 z3="-0.367578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.88105"
                                 y3="-1.450509"
                                 z3="-1.382041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.502737"
                                 y3="-3.204108"
                                 z3="0.275633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.3248"
                                 y3="-2.615153"
                                 z3="-0.713211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.264794"
                                 y3="0.990174"
                                 z3="-0.700704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.256813"
                                 y3="2.371569"
                                 z3="-0.068308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.753172"
                                 y3="2.293329"
                                 z3="1.645671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.479451"
                                 y3="0.615961"
                                 z3="1.329107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.953427"
                                 y3="-0.228784"
                                 z3="1.580032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.242213"
                                 y3="3.508391"
                                 z3="1.960078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.996369"
                                 y3="2.759505"
                                 z3="-2.251049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.29013"
                                 y3="-0.409994"
                                 z3="2.908739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.883427"
                                 y3="0.877968"
                                 z3="-1.212604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.631031"
                                 y3="5.78624"
                                 z3="1.400311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.121355"
                                 y3="5.039993"
                                 z3="-2.815011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.526731"
                                 y3="-1.410293"
                                 z3="2.372566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.061219"
                                 y3="-0.154544"
                                 z3="-1.763553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.69881"
                                 y3="6.561864"
                                 z3="-0.989498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.772516"
                                 y3="-1.691421"
                                 z3="1.791163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.377318"
                                 y3="-1.8998"
                                 z3="-2.526082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.313568"
                                 y3="0.038324"
                                 z3="-1.569452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.611519"
                                 y3="-3.120192"
                                 z3="1.336847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.021126"
                                 y3="-3.849165"
                                 z3="1.793573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.641633"
                                 y3="-4.089101"
                                 z3="-2.531552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.462023"
                                 y3="-5.056629"
                                 z3="-0.362116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.514544"
                                 y3="-0.980104"
                                 z3="-2.142293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.832537"
                                 y3="-4.111649"
                                 z3="0.79348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.296885"
                                 y3="-3.056798"
                                 z3="-0.958611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C29H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3090999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1537145 0.0752716 0.0568574</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= 27495 NPrTT= 141438 LenC2= 21051 LenP2D= 62698.</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= 358 RedAO= T EigKep= 6.07D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 332 332 332 332 332 MxSgAt= 55 MxSgA2= 55.</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">-1267.79082499282</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.94404267071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153217677898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.06148777893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117445108218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.24942872099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.812059057943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.18440588568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.934977164688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25076523854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066359352859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25110522395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339985416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25122692178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121697829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25127679231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049870525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25160526393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328471624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162344147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018177544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25161072722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012714257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162563604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014908821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162615621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000520173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162615826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162615851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162615854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25162615857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1268.25162616</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.261617173422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.224728980771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.057076196183e+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=      408040 IEndB=      408040 NGot=   939524096 MDV=   939261219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261219 LenY=   939132614</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 939523184 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= 620000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 7.99D+02 1.72D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 1.82D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 6.14D-01 5.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 2.48D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 6.26D-08 2.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 7.13D-12 1.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 4.06D-15 3.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 795 with 168 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 332.18 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">378.186 14.788 339.460 37.606 -20.135 278.880</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">613.019 15.358 586.154 113.947 -67.530 664.443</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">PT11655.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T06:19:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.75463 -18.75123 -9.98940 -9.98497 -9.92979 -9.92501 -9.92390 -9.92235 -9.92183 -9.91935 -9.91916 -9.91787 -9.91680 -9.91586 -9.91537 -9.91356 -9.91335 -9.91334 -9.91313 -9.91289 -9.91256 -9.91244 -9.91169 -9.90908 -9.90438 -9.90372 -9.90331 -9.90309 -9.90183 -9.90037 -9.89345 -0.94852 -0.94528 -0.79729 -0.78862 -0.77926 -0.77557 -0.73358 -0.71715 -0.70525 -0.68773 -0.68678 -0.68167 -0.67865 -0.67131 -0.66670 -0.63687 -0.59706 -0.57768 -0.56657 -0.55920 -0.54628 -0.54499 -0.53803 -0.53583 -0.52282 -0.49859 -0.48861 -0.47706 -0.46266 -0.46041 -0.44519 -0.43250 -0.42379 -0.41889 -0.41656 -0.41131 -0.40625 -0.39861 -0.39834 -0.39701 -0.39124 -0.38489 -0.38455 -0.38353 -0.37665 -0.37515 -0.37012 -0.36812 -0.35564 -0.35074 -0.34536 -0.33786 -0.33687 -0.32987 -0.32519 -0.31867 -0.31563 -0.31383 -0.31252 -0.30953 -0.30712 -0.30226 -0.29863 -0.29535 -0.28809 -0.28567 -0.25505 -0.23995 -0.23674 -0.23616 -0.23301 -0.22347 -0.21981 -0.21077 -0.20463 -0.19716</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.10062 -0.09625 -0.04891 -0.04878 -0.04763 -0.04176 -0.03523 -0.03273 -0.00980 0.00545 0.07961 0.08310 0.08553 0.08821 0.09258 0.09716 0.09913 0.10048 0.11037 0.11472 0.12177 0.12265 0.12600 0.12747 0.13176 0.13310 0.13644 0.13695 0.14225 0.14625 0.14873 0.15570 0.15674 0.16314 0.16496 0.17140 0.17779 0.17941 0.18425 0.18865 0.19589 0.19865 0.20056 0.20268 0.20723 0.20843 0.21108 0.21251 0.21948 0.22314 0.22952 0.22965 0.24087 0.24885 0.25352 0.25591 0.25989 0.26453 0.26839 0.27205 0.27344 0.27644 0.28331 0.28421 0.28903 0.29049 0.30172 0.30287 0.30698 0.30948 0.31680 0.32120 0.32477 0.32858 0.33160 0.33730 0.33894 0.33961 0.34443 0.34891 0.35136 0.35444 0.35933 0.36073 0.36226 0.36538 0.36767 0.37035 0.37236 0.37462 0.37733 0.37854 0.38372 0.38625 0.38888 0.38932 0.39547 0.39942 0.40229 0.40543 0.40605 0.41409 0.41564 0.41734 0.41822 0.42637 0.42900 0.43342 0.43664 0.44238 0.44527 0.44856 0.45535 0.46309 0.46442 0.46893 0.47501 0.47814 0.48154 0.48323 0.49545 0.49640 0.50513 0.51307 0.51411 0.53234 0.54469 0.55146 0.55666 0.56033 0.56347 0.56578 0.58725 0.59354 0.59851 0.60641 0.61048 0.61368 0.61923 0.62215 0.62404 0.63217 0.63238 0.63450 0.64237 0.64859 0.65633 0.66125 0.66756 0.68635 0.69817 0.71280 0.71726 0.73152 0.74179 0.75417 0.76175 0.77660 0.79756 0.80070 0.81739 0.82932 0.86040 0.86354 0.87770 0.88224 0.89286 0.90663 0.91131 0.92000 0.92103 0.92800 0.92875 0.93463 0.94620 0.95485 0.95901 0.97164 0.97451 0.98468 0.99191 1.00332 1.01899 1.02791 1.04393 1.04530 1.06352 1.07259 1.07859 1.09106 1.10672 1.12033 1.12788 1.13529 1.15175 1.16822 1.16929 1.18135 1.18786 1.19948 1.22290 1.23357 1.24030 1.25613 1.26943 1.27599 1.30887 1.31373 1.34114 1.34915 1.37485 1.39367 1.44333 1.47777 1.47991 1.48632 1.51051 1.54760 1.68389 1.76941 22.27791 22.30320 22.36377 22.43734 22.49638 22.52565 22.54153 22.54580 22.54837 22.56114 22.57195 22.57782 22.59032 22.60894 22.61911 22.64969 22.66981 22.67257 22.68489 22.68844 22.69888 22.70608 22.71365 22.72818 22.75035 22.76696 22.76810 22.78371 22.79957 41.54774 41.58316</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.230450 -0.238827 -0.370790 -0.453583 0.496890 -0.562418 0.048556 0.328395 0.144911 -0.388303 -0.451327 -0.385616 -0.354938 0.280805 0.356748 -0.232507 -0.228973 -0.400077 -0.417967 -0.247200 0.337264 -0.340087 -0.352301 -0.390285 -0.393483 -0.246558 -0.227815 -0.223020 -0.237441 -0.236404 -0.238584 0.282619 0.229601 0.236745 0.243355 0.277108 0.255993 0.250623 0.274860 0.251301 0.224243 0.224980 0.241100 0.240825 0.227226 0.253042 0.276251 0.240925 0.239999 0.231176 0.232954 0.233316 0.227776 0.227777 0.231586</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.230450 -0.238827 -0.088170 0.012763 0.496890 -0.041954 0.048556 0.328395 0.144911 -0.132310 -0.200704 -0.110757 -0.103636 0.280805 0.356748 -0.008264 -0.003992 -0.158977 -0.177141 -0.019973 0.337264 -0.087044 -0.076050 -0.149360 -0.153484 -0.015381 0.005138 0.010296 -0.009665 -0.008628 -0.006998</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">-2.74027961e-01 -8.43636986e-01 -1.94276089e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78185509e+02 1.47880670e+01 3.39459928e+02 3.76061647e+01 -2.01346529e+01 2.78880188e+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">-5.3455 -0.0006 -0.0003 -0.0001 3.4950 5.3010 9.5243 23.2291 26.4096</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">9.3567 23.1751 26.4003 26.8648 35.7394 43.0676 52.0838 57.8332 73.6438 81.0932 86.0422 127.6684 138.9365 145.8008 163.0502 175.6887 183.6892 230.9722 266.7552 274.3450 287.5654 305.4972 349.1862 382.2626 387.5760 400.7471 402.9687 404.6904 406.8955 412.6588 426.0362 464.2239 467.9917 501.2766 519.4076 546.7349 567.3208 579.7201 611.3719 612.8399 613.9231 624.2474 634.4536 647.5724 678.5407 696.9632 701.1688 707.2841 710.2649 740.4666 744.6061 764.9374 767.3069 771.6015 793.9997 828.3175 844.6111 851.0118 858.7974 860.3278 863.4335 891.8835 923.7990 925.3636 943.2225 950.4213 968.1411 972.3146 975.8872 981.5742 988.2456 989.7477 990.4459 992.4362 994.8006 996.1234 996.3270 996.9298 997.9142 1010.8500 1017.7750 1026.7579 1027.7463 1040.2808 1051.7738 1081.3617 1085.5664 1085.6635 1114.2899 1122.9725 1164.1211 1171.6140 1173.0519 1174.4694 1188.3246 1188.7547 1190.5577 1193.3089 1202.8449 1205.0439 1233.8220 1247.4305 1266.5733 1291.7636 1304.7278 1312.5277 1314.9063 1328.2534 1335.4037 1346.3699 1357.4632 1360.9472 1376.6980 1382.6988 1387.5271 1417.9547 1434.5913 1437.4327 1439.2785 1442.9983 1443.5350 1475.4149 1479.9112 1480.1592 1512.1403 1541.4097 1565.8598 1573.7188 1587.8041 1592.1033 1597.0227 1609.7994 1611.3894 1611.8747 1618.1702 2975.4093 3010.6806 3022.8285 3029.3695 3075.3529 3116.2593 3120.5507 3124.6232 3128.6451 3129.0899 3133.0768 3135.9240 3138.8468 3139.2093 3143.0113 3143.7992 3150.6986 3150.9321 3159.4809 3159.7723 3161.5909 3166.2239 3168.4257 3169.7214</array>
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                        x3="-3.348001"
                        y3="4.622625"
                        z3="-0.808498"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.717798"
                        y3="3.425079"
                        z3="0.819278"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.506666"
                        y3="-6.678388"
                        z3="0.577023"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.759745"
                        y3="-6.442717"
                        z3="-1.848995"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.020564"
                        y3="-7.153778"
                        z3="-0.652103"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.423495"
                        y3="5.496764"
                        z3="-1.071341"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.79449"
                        y3="4.297994"
                        z3="0.556368"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.653278"
                        y3="5.339034"
                        z3="-0.390607"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.43307"
                        y3="-0.697471"
                        z3="-0.742663"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.572505"
                        y3="-1.878951"
                        z3="-0.191992"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.300984"
                        y3="-1.539017"
                        z3="1.542431"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.576055"
                        y3="-3.820338"
                        z3="1.137623"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.138474"
                        y3="-2.850806"
                        z3="1.451752"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.259847"
                        y3="1.233911"
                        z3="1.977539"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.869157"
                        y3="0.40576"
                        z3="-2.268012"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.914474"
                        y3="0.794505"
                        z3="2.969376"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.358187"
                        y3="1.189789"
                        z3="-1.157828"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.89212"
                        y3="3.062811"
                        z3="1.472267"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.502928"
                        y3="2.237607"
                        z3="-2.777378"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.822383"
                        y3="2.361601"
                        z3="2.528291"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.55222"
                        y3="2.690569"
                        z3="-1.616532"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.519088"
                        y3="3.575736"
                        z3="-0.907059"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.654765"
                        y3="-5.140939"
                        z3="1.571273"/>
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                        id="a47"
                        x3="0.227596"
                        y3="-4.696094"
                        z3="-2.724987"/>
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                        id="a48"
                        x3="-2.391284"
                        y3="4.777639"
                        z3="-1.319787"/>
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                        id="a49"
                        x3="-4.852536"
                        y3="2.603476"
                        z3="1.531691"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.709434"
                        y3="-7.22643"
                        z3="1.503597"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.157822"
                        y3="-6.809465"
                        z3="-2.801444"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.62049"
                        y3="-8.070474"
                        z3="-0.67744"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.299876"
                        y3="6.306382"
                        z3="-1.799225"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.74564"
                        y3="4.160969"
                        z3="1.082773"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.488837"
                        y3="6.017565"
                        z3="-0.594711"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H24O2/c30-28(25-14-8-3-9-15-25)21-20-27(24-12-6-2-7-13-24)29(31)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-19,27H,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,20,28,29,30,16,17,26,27,24,25,10,11,22,23,18,19,12,13,4,6,21,15,5,14,8,3,9,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1,31.1/rA:55O1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s7;s2s6;s5;s5;s8;s8;s9;;s10;s11;s12s15;s13s15;s16s17;s15;s14;s14;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s3;s4;s4;s6;s6;s10;s11;s12;s13;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
