<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276858</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.32316"
                        y3="-5.41634"
                        z3="0.27138"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.32804"
                        y3="-5.41391"
                        z3="-0.28128"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.42631"
                        y3="-3.64112"
                        z3="0.81315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.42926"
                        y3="-3.63723"
                        z3="-0.82216"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.41153"
                        y3="-4.21375"
                        z3="0.45495"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.41522"
                        y3="-4.21108"
                        z3="-0.46382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.20748"
                        y3="-1.99305"
                        z3="-0.23065"/>
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                        x3="1.20545"
                        y3="-1.99441"
                        z3="0.22589"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.19537"
                        y3="1.88638"
                        z3="0.28865"/>
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                        id="a10"
                        x3="4.19675"
                        y3="1.88317"
                        z3="-0.28619"/>
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                        id="a11"
                        x3="-4.14309"
                        y3="0.45775"
                        z3="0.11304"/>
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                        x3="4.14334"
                        y3="0.45422"
                        z3="-0.11362"/>
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                        x3="-5.43267"
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                        z3="0.08806"/>
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                        y3="2.54893"
                        z3="-0.08432"/>
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                        x3="-0.00075"
                        y3="-1.31684"
                        z3="-0.00173"/>
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                        x3="1.19085"
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                        z3="0.22769"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.19395"
                        y3="-3.41218"
                        z3="-0.23509"/>
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                        id="a18"
                        x3="-2.43729"
                        y3="-1.23239"
                        z3="-0.47068"/>
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                        x3="2.43588"
                        y3="-1.23517"
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                        x3="-2.88149"
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                        y3="-0.26713"
                        z3="-0.34675"/>
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                        x3="-0.00182"
                        y3="-4.11061"
                        z3="-0.00433"/>
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                        z3="0.64621"/>
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                        x3="3.04879"
                        y3="2.66108"
                        z3="-0.64197"/>
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                        x3="-6.59277"
                        y3="1.80063"
                        z3="-0.28089"/>
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                        x3="6.59415"
                        y3="1.79425"
                        z3="0.28286"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.5014"
                        y3="3.9738"
                        z3="0.25702"/>
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                        id="a30"
                        x3="5.50447"
                        y3="3.96946"
                        z3="-0.25027"/>
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                        id="a31"
                        x3="-6.51457"
                        y3="0.44111"
                        z3="-0.44487"/>
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                        id="a32"
                        x3="6.51487"
                        y3="0.43445"
                        z3="0.44392"/>
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                        x3="-3.13991"
                        y3="4.02324"
                        z3="0.80194"/>
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                        x3="3.14295"
                        y3="4.02196"
                        z3="-0.79482"/>
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                        id="a35"
                        x3="-4.38421"
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                        z3="0.60586"/>
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                        id="a36"
                        x3="4.38781"
                        y3="4.6867"
                        z3="-0.59746"/>
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                        id="a37"
                        x3="-0.00032"
                        y3="-0.22316"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.99986"
                        y3="-1.53226"
                        z3="-1.3685"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.99798"
                        y3="-1.53681"
                        z3="1.36482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.33793"
                        y3="0.02335"
                        z3="1.25091"/>
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                        id="a41"
                        x3="2.33806"
                        y3="0.02309"
                        z3="-1.25256"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.00226"
                        y3="-5.21796"
                        z3="-0.00531"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.2521"
                        y3="-1.32187"
                        z3="-0.37874"/>
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                        id="a44"
                        x3="5.25092"
                        y3="-1.32736"
                        z3="0.37421"/>
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                        id="a45"
                        x3="-2.09292"
                        y3="2.15877"
                        z3="0.79159"/>
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                        id="a46"
                        x3="2.09447"
                        y3="2.15831"
                        z3="-0.78832"/>
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                        id="a47"
                        x3="-7.53426"
                        y3="2.32891"
                        z3="-0.42799"/>
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                        id="a48"
                        x3="7.53608"
                        y3="2.32145"
                        z3="0.43098"/>
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                        id="a49"
                        x3="-6.45824"
                        y3="4.47132"
                        z3="0.10226"/>
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                        id="a50"
                        x3="6.46172"
                        y3="4.46587"
                        z3="-0.09455"/>
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                        id="a51"
                        x3="-7.39121"
                        y3="-0.14224"
                        z3="-0.72635"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.39107"
                        y3="-0.15022"
                        z3="0.72402"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.26765"
                        y3="4.61478"
                        z3="1.07678"/>
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                        id="a54"
                        x3="2.27115"
                        y3="4.61479"
                        z3="-1.06831"/>
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                        id="a55"
                        x3="-4.42818"
                        y3="5.76956"
                        z3="0.7373"/>
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                        id="a56"
                        x3="4.43264"
                        y3="5.76709"
                        z3="-0.72659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C30H20N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3319999999996</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/C30H20N2O4/c33-31(34)29-20-30(32(35)36)26(18-16-24-12-6-10-22-8-2-4-14-28(22)24)19-25(29)17-15-23-11-5-9-21-7-1-3-13-27(21)23/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,31,32,29,30,27,28,23,24,25,26,20,21,18,19,15,22,13,14,11,12,7,8,9,10,17,16,6,5,2,4,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:56O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;;;s9;s10;s9;s10;s7s8;s5s8;s6s7;s7;s8;s11s18;s12s19;s16s17;s11;s12;s9;s10;s13;s14;s13;s14;s23s27;s24s28;s25;s26;s29s33;s30s34;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25367.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=000276858.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 6 5 6 16 17 15 17 18 15 16 19 11 13 25 12 14 26 20 23 21 24 27 29 28 30 37 22 22 20 38 21 39 40 41 42 31 43 32 44 33 45 34 46 31 47 32 48 35 49 36 50 51 52 35 53 36 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.2197 1.2197 1.219 1.219 1.4772 1.4772 1.4021 1.4192 1.4658 1.4021 1.4192 1.4658 1.4403 1.42 1.4316 1.4403 1.42 1.4316 1.4724 1.3803 1.4724 1.3802 1.4314 1.4319 1.4314 1.4319 1.0937 1.4008 1.4008 1.3409 1.1011 1.3409 1.1011 1.0953 1.0953 1.1073 1.4226 1.0929 1.4226 1.0929 1.3727 1.0885 1.3727 1.0885 1.3716 1.0895 1.3716 1.0895 1.3718 1.0895 1.3718 1.0895 1.09 1.09 1.425 1.0892 1.425 1.0892 1.089 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">1 1 3 2 2 4 15 15 17 15 15 16 11 11 13 12 12 14 9 9 20 10 10 21 9 9 27 10 10 28 7 7 8 5 5 8 6 6 7 7 7 20 8 8 21 11 11 18 12 12 19 16 16 17 11 11 31 12 12 32 9 9 33 10 10 34 13 13 31 14 14 32 13 13 35 14 14 36 23 23 27 24 24 28 25 25 35 26 26 36 29 29 33 30 30 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 16 16 4 17 17 17 18 18 16 19 19 13 25 25 14 26 26 20 23 23 21 24 24 27 29 29 28 30 30 8 37 37 8 22 22 7 22 22 20 38 38 21 39 39 18 40 40 19 41 41 17 42 42 31 43 43 32 44 44 33 45 45 34 46 46 31 47 47 32 48 48 35 49 49 36 50 50 27 51 51 28 52 52 35 53 53 36 54 54 33 55 55 34 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">124.5889 116.8131 118.5974 124.5889 116.8124 118.5981 118.3315 119.9039 121.7617 118.3327 119.9046 121.7598 118.7152 122.6246 118.658 118.7146 122.6243 118.6588 119.9246 120.0897 119.9749 119.9254 120.0911 119.9727 119.7001 119.419 120.8809 119.7 119.4185 120.8814 122.2663 118.8669 118.8668 122.2341 117.3545 120.4081 122.236 117.3517 120.4089 123.5515 114.8878 121.5392 123.5496 114.8884 121.5403 122.8379 115.225 121.9169 122.8345 115.2251 121.9201 120.2493 119.8752 119.8755 120.7306 120.6743 118.5922 120.7296 120.6738 118.5937 120.7562 119.0405 120.2031 120.7557 119.0403 120.2038 120.3977 118.6906 120.9117 120.3978 118.6905 120.9117 120.5516 118.5756 120.8728 120.5514 118.5755 120.8731 120.366 118.6026 121.0314 120.3661 118.6025 121.0314 120.4641 120.8421 118.6938 120.464 120.8424 118.6936 120.1494 121.0115 118.8391 120.1498 121.0115 118.8387</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">1 1 3 3 2 2 4 4 17 17 18 18 15 15 18 18 15 15 17 17 16 16 19 19 15 15 19 19 15 15 16 16 13 13 25 25 11 11 25 25 11 11 13 13 14 14 26 26 12 12 26 26 12 12 14 14 9 9 23 23 9 9 20 20 10 10 24 24 10 10 21 21 9 9 29 29 9 9 27 27 10 10 30 30 10 10 28 28 5 5 8 8 6 6 7 7 7 7 38 38 8 8 39 39 11 11 43 43 12 12 44 44 9 9 45 45 10 10 46 46 13 13 47 47 14 14 48 48 13 13 49 49 14 14 50 50 25 25 53 53 26 26 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 11 11 11 11 13 13 13 13 25 25 25 25 12 12 12 12 14 14 14 14 26 26 26 26 20 20 20 20 23 23 23 23 21 21 21 21 24 24 24 24 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">8 22 8 22 7 22 7 22 8 37 8 37 6 22 6 22 20 38 20 38 7 37 7 37 5 22 5 22 21 39 21 39 20 23 20 23 27 29 27 29 33 45 33 45 21 24 21 24 28 30 28 30 34 46 34 46 18 40 18 40 31 43 31 43 19 41 19 41 32 44 32 44 31 47 31 47 35 49 35 49 32 48 32 48 36 50 36 50 17 42 17 42 16 42 16 42 11 40 11 40 12 41 12 41 27 51 27 51 28 52 28 52 35 53 35 53 36 54 36 54 23 51 23 51 24 52 24 52 33 55 33 55 34 56 34 56 29 55 29 55 30 56 30 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-171.108 8.2288 9.1567 -171.5065 -171.0416 8.2925 9.2251 -171.4408 -0.2584 179.7404 -179.6446 0.3541 179.8416 0.5274 -0.7842 179.9016 -52.7151 128.953 127.9203 -50.4115 -0.2624 179.7389 -179.6482 0.3531 179.8442 0.5273 -0.782 179.901 -52.7477 128.9237 127.8882 -50.4404 -178.5754 0.2268 1.9791 -179.2187 0.0145 -179.9246 179.4822 -0.4569 179.9124 0.0608 0.4667 -179.3849 -178.577 0.2256 1.9767 -179.2208 0.0154 -179.9244 179.484 -0.4558 179.9126 0.0609 0.466 -179.3857 -136.8395 44.7667 44.3569 -134.0369 -0.3081 -179.6778 178.4935 -0.8762 -136.7924 44.8144 44.4036 -133.9896 -0.3078 -179.6786 178.4942 -0.8766 -0.1784 179.8362 179.7599 -0.2256 0.1832 -179.8402 -179.7552 0.2214 -0.1781 179.8366 179.7609 -0.2245 0.1825 -179.8409 -179.7566 0.22 -179.616 0.3849 -0.2666 179.7343 -179.6176 0.3814 -0.2707 179.7283 -177.8479 0.4403 0.3766 178.6648 -177.8455 0.442 0.3756 178.663 0.1434 -179.8001 179.526 -0.4175 0.1444 -179.7995 179.528 -0.4159 -0.1932 179.8207 179.6567 -0.3293 -0.1932 179.8204 179.6567 -0.3296 0.1028 -179.9551 -179.9121 0.0301 0.1016 -179.9559 -179.9134 0.0291 0.0968 -179.939 -179.8792 0.085 0.0967 -179.9391 -179.8793 0.0849 -0.0933 179.9417 179.8931 -0.0719 -0.0928 179.9422 179.8938 -0.0711</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">310</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 32896 NPrTT= 171636 LenC2= 24034 LenP2D= 71073.</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= 400 RedAO= T EigKep= 2.30D-04 NBF= 400</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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 18 out of a maximum of 310</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">2.44343 2.44342 2.45019 2.45018 2.79957 2.79960 2.68459 2.72707 2.77427 2.68460 2.72706 2.77426 2.75847 2.74563 2.71291 2.75847 2.74563 2.71291 2.77269 2.67248 2.77269 2.67248 2.70537 2.71143 2.70537 2.71143 2.06399 2.65425 2.65425 2.60254 2.06025 2.60254 2.06025 2.07093 2.07093 2.06413 2.68111 2.06780 2.68111 2.06780 2.64187 2.06683 2.64187 2.06683 2.64194 2.07172 2.64194 2.07172 2.63496 2.07189 2.63497 2.07189 2.06880 2.06880 2.69993 2.07017 2.69993 2.07017 2.06932 2.06932 2.14221 2.05717 2.08366 2.14219 2.05717 2.08368 2.01307 2.10191 2.16817 2.01307 2.10192 2.16815 2.07551 2.15848 2.04919 2.07550 2.15849 2.04919 2.10481 2.06887 2.10950 2.10482 2.06887 2.10950 2.09157 2.09179 2.09982 2.09157 2.09179 2.09982 2.19791 2.04264 2.04263 2.16283 2.00548 2.11459 2.16285 2.00546 2.11458 2.17317 2.01228 2.09752 2.17319 2.01227 2.09752 2.20189 2.02491 2.05606 2.20189 2.02490 2.05607 2.11287 2.08515 2.08516 2.12959 2.08944 2.06412 2.12960 2.08944 2.06412 2.12145 2.10185 2.05988 2.12145 2.10185 2.05987 2.10332 2.07582 2.10404 2.10332 2.07581 2.10404 2.11248 2.06812 2.10258 2.11248 2.06812 2.10258 2.09747 2.08507 2.10064 2.09747 2.08508 2.10064 2.10583 2.08947 2.08789 2.10582 2.08947 2.08789 2.08564 2.10443 2.09311 2.08564 2.10443 2.09311 -2.83060 0.28524 0.32897 -2.83837 -2.83037 0.28541 0.32884 -2.83857 -0.01001 3.13160 3.12170 -0.01988 3.13485 0.02062 0.00356 -3.11067 -0.35641 2.80705 2.77438 -0.34534 -0.01000 3.13158 3.12174 -0.01987 3.13490 0.02060 0.00359 -3.11072 -0.35641 2.80709 2.77441 -0.34528 3.13321 -0.00841 -0.00524 3.13632 0.00577 -3.13754 -3.13876 0.00111 3.13854 -0.00879 0.00005 3.13589 3.13305 -0.00846 -0.00547 3.13621 0.00581 -3.13752 -3.13867 0.00119 3.13854 -0.00887 -0.00002 3.13575 -3.10128 0.06849 0.04035 -3.07307 0.00554 -3.12821 -3.13609 0.01335 -3.10211 0.06762 0.03940 -3.07406 0.00555 -3.12832 -3.13596 0.01335 0.00001 3.13836 -3.13986 -0.00150 -0.00068 -3.14104 3.13918 -0.00117 0.00001 3.13838 -3.13984 -0.00147 -0.00072 -3.14108 3.13912 -0.00123 -3.12755 0.01404 -0.01092 3.13067 -3.12751 0.01408 -0.01095 3.13064 3.12061 -0.04961 -0.04385 3.06911 3.12049 -0.04969 -0.04402 3.06899 0.00027 -3.13865 3.13413 -0.00479 0.00029 -3.13868 3.13427 -0.00470 -0.00165 3.13750 -3.13763 0.00152 -0.00163 3.13750 -3.13755 0.00158 -0.00311 3.13578 -3.14142 -0.00252 -0.00315 3.13580 -3.14146 -0.00251 -0.00091 -3.14012 3.13942 0.00021 -0.00092 -3.14012 3.13941 0.00021 0.00208 3.14131 -3.13707 0.00216 0.00211 3.14132 -3.13702 0.00219</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000048 0.000010 0.006567 0.001301</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.256881e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 6 5 6 16 17 15 17 18 15 16 19 11 13 25 12 14 26 20 23 21 24 27 29 28 30 37 22 22 20 38 21 39 40 41 42 31 43 32 44 33 45 34 46 31 47 32 48 35 49 36 50 51 52 35 53 36 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.293 1.293 1.2966 1.2966 1.4814 1.4814 1.4206 1.4431 1.468 1.4206 1.4431 1.468 1.4597 1.4529 1.4356 1.4597 1.4529 1.4356 1.4672 1.4142 1.4672 1.4142 1.4316 1.4348 1.4316 1.4348 1.0922 1.4046 1.4046 1.3772 1.0902 1.3772 1.0902 1.0959 1.0959 1.0923 1.4187 1.0942 1.4187 1.0942 1.398 1.0937 1.398 1.0937 1.3981 1.0963 1.3981 1.0963 1.3944 1.0964 1.3944 1.0964 1.0948 1.0948 1.4287 1.0955 1.4287 1.0955 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">1 1 3 2 2 4 15 15 17 15 15 16 11 11 13 12 12 14 9 9 20 10 10 21 9 9 27 10 10 28 7 7 8 5 5 8 6 6 7 7 7 20 8 8 21 11 11 18 12 12 19 16 16 17 11 11 31 12 12 32 9 9 33 10 10 34 13 13 31 14 14 32 13 13 35 14 14 36 23 23 27 24 24 28 25 25 35 26 26 36 29 29 33 30 30 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 16 16 4 17 17 17 18 18 16 19 19 13 25 25 14 26 26 20 23 23 21 24 24 27 29 29 28 30 30 8 37 37 8 22 22 7 22 22 20 38 38 21 39 39 18 40 40 19 41 41 17 42 42 31 43 43 32 44 44 33 45 45 34 46 46 31 47 47 32 48 48 35 49 49 36 50 50 27 51 51 28 52 52 35 53 53 36 54 54 33 55 55 34 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">122.7333 117.871 119.3868 122.7324 117.8694 119.3896 115.3433 120.4311 124.2228 115.3434 120.4327 124.2212 118.9199 123.6726 117.4072 118.9195 123.6728 117.4075 120.6001 118.5353 120.8646 120.6 118.5355 120.8645 119.8366 119.8502 120.3131 119.8369 119.85 120.3131 125.9284 117.0365 117.035 123.9198 114.9078 121.156 123.9237 114.9045 121.1552 124.5138 115.2964 120.178 124.5141 115.295 120.179 126.1596 116.0191 117.8027 126.1598 116.019 117.8026 121.0571 119.471 119.4719 122.0155 119.7196 118.2634 122.0156 119.7196 118.2633 121.5527 120.4269 118.0196 121.5527 120.4273 118.0192 120.5115 118.9378 120.5505 120.5116 118.9376 120.5505 121.0376 118.4975 120.4648 121.0376 118.4978 120.4645 120.1796 119.4667 120.3535 120.1793 119.467 120.3535 120.6529 119.717 119.63 120.6526 119.7171 119.6301 119.4993 120.571 119.9296 119.4995 120.5708 119.9296</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">1 1 3 3 2 2 4 4 17 17 18 18 15 15 18 18 15 15 17 17 16 16 19 19 15 15 19 19 15 15 16 16 13 13 25 25 11 11 25 25 11 11 13 13 14 14 26 26 12 12 26 26 12 12 14 14 9 9 23 23 9 9 20 20 10 10 24 24 10 10 21 21 9 9 29 29 9 9 27 27 10 10 30 30 10 10 28 28 5 5 8 8 6 6 7 7 7 7 38 38 8 8 39 39 11 11 43 43 12 12 44 44 9 9 45 45 10 10 46 46 13 13 47 47 14 14 48 48 13 13 49 49 14 14 50 50 25 25 53 53 26 26 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 11 11 11 11 13 13 13 13 25 25 25 25 12 12 12 12 14 14 14 14 26 26 26 26 20 20 20 20 23 23 23 23 21 21 21 21 24 24 24 24 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">8 22 8 22 7 22 7 22 8 37 8 37 6 22 6 22 20 38 20 38 7 37 7 37 5 22 5 22 21 39 21 39 20 23 20 23 27 29 27 29 33 45 33 45 21 24 21 24 28 30 28 30 34 46 34 46 18 40 18 40 31 43 31 43 19 41 19 41 32 44 32 44 31 47 31 47 35 49 35 49 32 48 32 48 36 50 36 50 17 42 17 42 16 42 16 42 11 40 11 40 12 41 12 41 27 51 27 51 28 52 28 52 35 53 35 53 36 54 36 54 23 51 23 51 24 52 24 52 33 55 33 55 34 56 34 56 29 55 29 55 30 56 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-162.1352 16.3991 18.9169 -162.5488 -162.1179 16.4113 18.918 -162.5528 -0.5746 179.4264 178.845 -1.1539 179.6279 1.1868 0.233 -178.2081 -20.3493 160.9024 159.0164 -19.7319 -0.5781 179.4208 178.8453 -1.1558 179.634 1.1875 0.2352 -178.2113 -20.355 160.9022 159.0148 -19.728 179.526 -0.4714 -0.2941 179.7085 0.3174 -179.7787 -179.8512 0.0526 179.8339 -0.489 0.0112 179.6884 179.5174 -0.474 -0.3062 179.7024 0.3193 -179.7777 -179.8461 0.0569 179.8339 -0.4929 0.0079 179.6811 -177.7166 3.8961 2.2808 -176.1065 0.3168 -179.2298 -179.6806 0.7728 -177.7571 3.8533 2.2341 -176.1555 0.3179 -179.235 -179.6735 0.7736 0.0059 179.8197 -179.8975 -0.0836 -0.0336 -179.9677 179.8697 -0.0643 0.0064 179.8208 -179.8961 -0.0818 -0.036 -179.9697 179.8665 -0.0671 -179.2077 0.7929 -0.629 179.3716 -179.2047 0.7947 -0.6308 179.3686 178.8117 -2.8267 -2.4975 175.8641 178.8048 -2.8312 -2.51 175.8539 0.0078 -179.8445 179.5608 -0.2916 0.0091 -179.8462 179.5682 -0.287 -0.0952 179.7649 -179.7798 0.0803 -0.0946 179.7643 -179.7754 0.0835 -0.1735 179.6775 -179.9843 -0.1333 -0.1756 179.6784 -179.9869 -0.1329 -0.0494 -179.9142 179.8833 0.0186 -0.0499 -179.9137 179.8824 0.0186 0.1142 179.9798 -179.746 0.1196 0.1156 179.9803 -179.7434</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="2.323159"
                                 y3="-5.416338"
                                 z3="0.271384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.328038"
                                 y3="-5.413914"
                                 z3="-0.281275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.426313"
                                 y3="-3.641118"
                                 z3="0.813147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.429262"
                                 y3="-3.637234"
                                 z3="-0.822164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.411531"
                                 y3="-4.213746"
                                 z3="0.454947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.415223"
                                 y3="-4.211083"
                                 z3="-0.463817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.207477"
                                 y3="-1.993054"
                                 z3="-0.23065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.205451"
                                 y3="-1.994412"
                                 z3="0.22589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.195374"
                                 y3="1.886381"
                                 z3="0.288646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.196752"
                                 y3="1.883169"
                                 z3="-0.286185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.143094"
                                 y3="0.457751"
                                 z3="0.113044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.143343"
                                 y3="0.454219"
                                 z3="-0.11362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.432675"
                                 y3="2.553576"
                                 z3="0.088055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.434618"
                                 y3="2.548927"
                                 z3="-0.084323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.000745"
                                 y3="-1.31684"
                                 z3="-0.001727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.190848"
                                 y3="-3.413535"
                                 z3="0.227687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.193952"
                                 y3="-3.412177"
                                 z3="-0.235087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.437287"
                                 y3="-1.232391"
                                 z3="-0.470683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.43588"
                                 y3="-1.235166"
                                 z3="0.467312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.881492"
                                 y3="-0.26509"
                                 z3="0.344823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.88112"
                                 y3="-0.267131"
                                 z3="-0.346747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.001823"
                                 y3="-4.110611"
                                 z3="-0.004328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.279701"
                                 y3="-0.237126"
                                 z3="-0.248013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.279419"
                                 y3="-0.24237"
                                 z3="0.245792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.04683"
                                 y3="2.662617"
                                 z3="0.646205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.04879"
                                 y3="2.661081"
                                 z3="-0.641968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.592771"
                                 y3="1.800629"
                                 z3="-0.280889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.594149"
                                 y3="1.794247"
                                 z3="0.282856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.501402"
                                 y3="3.973802"
                                 z3="0.257022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.504469"
                                 y3="3.969456"
                                 z3="-0.250269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.514572"
                                 y3="0.441114"
                                 z3="-0.444868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.51487"
                                 y3="0.434445"
                                 z3="0.443923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.139909"
                                 y3="4.02324"
                                 z3="0.801944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.142952"
                                 y3="4.021956"
                                 z3="-0.794822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.384206"
                                 y3="4.689409"
                                 z3="0.605861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.38781"
                                 y3="4.6867"
                                 z3="-0.597455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.00032"
                                 y3="-0.223163"
                                 z3="-0.000695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.999859"
                                 y3="-1.532255"
                                 z3="-1.368503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.997979"
                                 y3="-1.536805"
                                 z3="1.364816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.337931"
                                 y3="0.023348"
                                 z3="1.250913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.338063"
                                 y3="0.023087"
                                 z3="-1.252561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.002259"
                                 y3="-5.217956"
                                 z3="-0.00531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.252098"
                                 y3="-1.321867"
                                 z3="-0.378737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.25092"
                                 y3="-1.327364"
                                 z3="0.374213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.092923"
                                 y3="2.158772"
                                 z3="0.791592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.094468"
                                 y3="2.158306"
                                 z3="-0.788321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.534257"
                                 y3="2.328912"
                                 z3="-0.427991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.536079"
                                 y3="2.321451"
                                 z3="0.430975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.458237"
                                 y3="4.471319"
                                 z3="0.10226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.461721"
                                 y3="4.46587"
                                 z3="-0.094553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.391206"
                                 y3="-0.142237"
                                 z3="-0.726347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.391069"
                                 y3="-0.15022"
                                 z3="0.724023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.267654"
                                 y3="4.614783"
                                 z3="1.076776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.271151"
                                 y3="4.614789"
                                 z3="-1.068305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.428179"
                                 y3="5.769556"
                                 z3="0.737296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.432635"
                                 y3="5.76709"
                                 z3="-0.72659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C30H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H20N2O4/c33-31(34)29-20-30(32(35)36)26(18-16-24-12-6-10-22-8-2-4-14-28(22)24)19-25(29)17-15-23-11-5-9-21-7-1-3-13-27(21)23/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,31,32,29,30,27,28,23,24,25,26,20,21,18,19,15,22,13,14,11,12,7,8,9,10,17,16,6,5,2,4,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:56O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;;;s9;s10;s9;s10;s7s8;s5s8;s6s7;s7;s8;s11s18;s12s19;s16s17;s11;s12;s9;s10;s13;s14;s13;s14;s23s27;s24s28;s25;s26;s29s33;s30s34;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1102756 0.0665224 0.0421809</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="277">-0.14022 -0.13510 -0.08575 -0.08317 -0.07077 -0.06163 -0.04872 -0.04863 -0.04154 -0.03145 -0.00164 -0.00029 0.04319 0.04435 0.04847 0.06529 0.07287 0.08642 0.09477 0.09523 0.09812 0.10710 0.11004 0.11304 0.11936 0.11947 0.12056 0.12518 0.12638 0.13094 0.13109 0.13224 0.14209 0.14359 0.14644 0.15306 0.15754 0.15849 0.16239 0.16795 0.17355 0.18000 0.18664 0.18855 0.19031 0.19363 0.20222 0.20278 0.20871 0.21163 0.21830 0.22517 0.22716 0.22856 0.23336 0.23372 0.24093 0.24250 0.24429 0.24598 0.24996 0.25569 0.25733 0.26027 0.26280 0.26971 0.27742 0.27985 0.27999 0.28659 0.28907 0.29081 0.29565 0.29923 0.30466 0.31077 0.31814 0.32404 0.32656 0.32751 0.33283 0.33493 0.33564 0.34230 0.34540 0.34586 0.34831 0.35130 0.35248 0.35358 0.35557 0.35710 0.35896 0.36950 0.37039 0.37073 0.37471 0.37801 0.37907 0.38206 0.38434 0.38933 0.39063 0.39136 0.39462 0.40012 0.40137 0.40561 0.40580 0.41042 0.41424 0.41956 0.42047 0.42117 0.42441 0.42599 0.42918 0.43365 0.43765 0.44051 0.45648 0.46055 0.46141 0.46962 0.47350 0.48470 0.48782 0.49368 0.49554 0.50139 0.50665 0.51321 0.52643 0.52789 0.53973 0.54713 0.54968 0.55221 0.56052 0.56424 0.57082 0.57385 0.57798 0.58131 0.58311 0.58337 0.59461 0.59850 0.60140 0.60235 0.61145 0.61324 0.61392 0.63137 0.63507 0.64481 0.64779 0.65272 0.65923 0.66833 0.67545 0.67648 0.68566 0.68600 0.69701 0.70507 0.71232 0.73346 0.73625 0.73735 0.74071 0.75160 0.75582 0.77322 0.77525 0.78671 0.79187 0.80983 0.82320 0.82456 0.83977 0.86060 0.86102 0.87288 0.88603 0.89673 0.90227 0.92739 0.93244 0.93793 0.94368 0.95425 0.95804 0.97085 0.97226 0.98276 0.98388 0.99227 0.99420 1.00526 1.00779 1.01323 1.02685 1.03105 1.04057 1.05240 1.07211 1.07837 1.07983 1.12043 1.12203 1.12351 1.14030 1.16308 1.16482 1.18414 1.18562 1.20437 1.20991 1.22596 1.23312 1.26585 1.27383 1.27674 1.30476 1.30848 1.31278 1.31812 1.35062 1.36242 1.38593 1.42859 1.42987 1.44289 1.46211 1.48137 1.48285 1.60614 1.63410 1.80332 1.83702 22.23791 22.31774 22.35687 22.46556 22.46748 22.49126 22.52690 22.55019 22.55959 22.56316 22.57530 22.58801 22.59465 22.61787 22.61813 22.66910 22.66945 22.67263 22.68150 22.69488 22.70037 22.72350 22.72618 22.73688 22.74753 22.76575 22.77569 22.78674 22.80816 22.80919 31.31328 31.34180 41.46719 41.47287 41.58246 41.60181</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                                 z3="0.889691">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.476963"
                                 y3="-4.125271"
                                 z3="-0.89952">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.395732"
                                 y3="-4.630249"
                                 z3="0.37025">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="-2.399829"
                                 y3="-4.627614"
                                 z3="-0.381249">
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                                 y3="-1.678059"
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                                 y3="-3.766911"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.208343"
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                           </atom>
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                                 y3="-1.533162"
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                           </atom>
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                           </atom>
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                                 id="a20"
                                 x3="-2.622705"
                                 y3="-0.224162"
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                           </atom>
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                                 x3="2.622168"
                                 y3="-0.226203"
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                           </atom>
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                                 id="a22"
                                 x3="-0.001998"
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="4.996692"
                                 y3="0.069101"
                                 z3="0.698106">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.695995"
                                 y3="2.649525"
                                 z3="0.91629">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.698553"
                                 y3="2.648728"
                                 z3="-0.913316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.185605"
                                 y3="2.195757"
                                 z3="-0.474787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.186781"
                                 y3="2.189845"
                                 z3="0.479559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.051884"
                                 y3="4.166189"
                                 z3="0.532051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.055402"
                                 y3="4.162835"
                                 z3="-0.524904">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.167814"
                                 y3="0.856372"
                                 z3="-0.875146">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.167606"
                                 y3="0.849828"
                                 z3="0.877736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.746942"
                                 y3="3.990265"
                                 z3="1.30902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.750898"
                                 y3="3.990047"
                                 z3="-1.303879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.934239"
                                 y3="4.7612"
                                 z3="1.116044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.93868"
                                 y3="4.759697"
                                 z3="-1.108776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.000451"
                                 y3="-0.585858"
                                 z3="-0.001045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.315908"
                                 y3="-2.061259"
                                 z3="-0.81363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.313806"
                                 y3="-2.065795"
                                 z3="0.808189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.779165"
                                 y3="0.247318"
                                 z3="0.563085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.779079"
                                 y3="0.247081"
                                 z3="-0.563569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.002423"
                                 y3="-5.549543"
                                 z3="-0.006525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.020525"
                                 y3="-0.972409"
                                 z3="-1.015422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.018653"
                                 y3="-0.978178"
                                 z3="1.014398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.766665"
                                 y3="2.098909"
                                 z3="1.08764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.768925"
                                 y3="2.09913"
                                 z3="-1.086316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.086748"
                                 y3="2.805533"
                                 z3="-0.608906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.088329"
                                 y3="2.798662"
                                 z3="0.615303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.971832"
                                 y3="4.742484"
                                 z3="0.378245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.975707"
                                 y3="4.738132"
                                 z3="-0.369501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.056079"
                                 y3="0.401726"
                                 z3="-1.325456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.055175"
                                 y3="0.393723"
                                 z3="1.327943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.868984"
                                 y3="4.454417"
                                 z3="1.771449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.873679"
                                 y3="4.455648"
                                 z3="-1.766256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.961197"
                                 y3="5.810386"
                                 z3="1.428412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.966736"
                                 y3="5.809357"
                                 z3="-1.419448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C30H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H20N2O4/c33-31(34)29-20-30(32(35)36)26(18-16-24-12-6-10-22-8-2-4-14-28(22)24)19-25(29)17-15-23-11-5-9-21-7-1-3-13-27(21)23/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,31,32,29,30,27,28,23,24,25,26,20,21,18,19,15,22,13,14,11,12,7,8,9,10,17,16,6,5,2,4,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:56O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;;;s9;s10;s9;s10;s7s8;s5s8;s6s7;s7;s8;s11s18;s12s19;s16s17;s11;s12;s9;s10;s13;s14;s13;s14;s23s27;s24s28;s25;s26;s29s33;s30s34;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0941276 0.0746256 0.0429701</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= 382 382 382 382 382 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 32896 NPrTT= 171636 LenC2= 24245 LenP2D= 71241.</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= 400 RedAO= T EigKep= 2.09D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 379 380 380 380 382 MxSgAt= 56 MxSgA2= 56.</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">-1562.64676605408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.77525308895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128487034868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1547.46774826676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">15.307504822186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.88172222693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-15.413973960166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.14682569606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265103469129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.11882423958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028001456482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.18173841703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062914177457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.29721779705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115479380016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.33739899487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040181197822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36036263171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022963636835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36177340574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001410774033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36187401098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100605244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36189909498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025084002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36190063113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001536147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36195647156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055840429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36200677086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050299297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36190948625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097284610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36202210820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112621953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36203204633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009938128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36203248843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36203252326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36203252848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36203252898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36203252900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1563.36203253</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.557953325955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.031267053088e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.855634093371e+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=      503462 IEndB=      503462 NGot=   402653184 MDV=   402326763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326763 LenY=   402166322</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">2.53575627e-04 2.63709037e+00 2.44551564e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006922990 -0.095901922 -0.014895463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006828306 -0.095924784 0.014814037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082599013 0.045339813 0.028896951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082540732 0.045439786 -0.028913250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062639312 0.034490583 -0.013265161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062665525 0.034426192 0.013332394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012233930 -0.001133114 -0.002736504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012231239 -0.001157531 0.002728606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009236554 -0.005444516 0.004372063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009240322 -0.005432627 -0.004384282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015943137 0.004464577 0.004157385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015933693 0.004485052 -0.004142263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014282436 0.008550646 -0.001899868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014291163 0.008538438 0.001916897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000657 0.004355765 0.000005199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018406201 0.005775158 -0.000270136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018409094 0.005750940 0.000281042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003270586 -0.015123569 -0.017296515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003294157 -0.015143060 0.017258460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008422767 0.020437668 0.008432605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008441712 0.020442569 -0.008391852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011236 -0.018769941 -0.000015985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014844194 -0.009634945 -0.007355604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014830980 -0.009661409 0.007332060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197325 -0.016891139 -0.001606964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001208466 -0.016892580 0.001572037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314745 0.016812342 0.001975318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327415 0.016812395 -0.001939405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013036663 -0.009038195 -0.004253417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013030531 -0.009060712 0.004233727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002061281 -0.017637889 -0.003941625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051129 -0.017641602 0.003902896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584772 0.016756733 0.002579049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001570976 0.016761691 -0.002543214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011743242 0.011593368 0.004199762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011736466 0.011613440 -0.004174226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001039 -0.000356265 -0.000001558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001205518 0.005562346 0.005456151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221279 0.005567907 -0.005436543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005226203 -0.002633668 0.001448582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234410 -0.002624319 -0.001455296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004051 0.009089612 0.000008542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868356 -0.001673579 0.001382029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001870769 -0.001668035 -0.001384288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004277647 -0.001067592 0.000099612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279268 -0.001067489 -0.000101182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004018373 0.002213929 -0.000507977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004021308 0.002209738 0.000512070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004086740 0.002237915 -0.000727968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004089442 0.002233473 0.000731981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003515085 -0.001119325 -0.000637635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003515306 -0.001123693 0.000635622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004099737 0.001539787 0.001196757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004099818 0.001546430 -0.001192932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087188 0.004387691 0.000293732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001090986 0.004387515 -0.000284453</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095924784</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018702592</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">-1563.40822545745</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826913833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043680886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826877134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000366995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826904348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826932734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826938724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826938897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826938935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826938938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826938948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</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">-1563.40826939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.555843636445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.023625483100e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.818652051738e+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=      503462 IEndB=      503462 NGot=   402653184 MDV=   402326763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326763 LenY=   402166322</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="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="400">-18.802550 -18.802549 -18.801488 -18.801487 -14.214641 -14.214637 -9.989385 -9.989379 -9.972001 -9.971992 -9.952954 -9.945783 -9.943065 -9.943063 -9.941638 -9.941636 -9.940160 -9.940158 -9.937065 -9.937064 -9.929634 -9.929625 -9.928524 -9.928522 -9.927396 -9.927394 -9.926909 -9.926905 -9.926333 -9.926331 -9.926127 -9.926125 -9.925253 -9.925251 -9.924845 -9.924844 -1.111256 -1.110999 -0.954501 -0.954246 -0.843231 -0.817377 -0.817041 -0.784757 -0.774232 -0.768836 -0.761227 -0.747476 -0.737071 -0.716953 -0.700516 -0.692142 -0.692057 -0.679467 -0.670966 -0.654020 -0.642194 -0.607462 -0.589097 -0.586379 -0.576622 -0.574641 -0.570026 -0.568145 -0.536861 -0.527162 -0.524670 -0.498384 -0.492457 -0.489926 -0.482552 -0.475371 -0.474418 -0.467929 -0.467624 -0.464346 -0.464044 -0.459319 -0.454080 -0.441883 -0.433557 -0.426115 -0.420658 -0.418268 -0.409660 -0.408978 -0.402219 -0.397667 -0.394452 -0.391114 -0.382224 -0.379886 -0.378229 -0.373115 -0.372934 -0.369979 -0.360912 -0.350150 -0.349055 -0.348562 -0.342029 -0.327450 -0.320608 -0.314799 -0.314767 -0.309264 -0.308728 -0.306916 -0.300496 -0.284299 -0.282682 -0.269888 -0.269309 -0.261080 -0.258050 -0.246672 -0.244446 -0.242762 -0.242640 -0.237530 -0.237512 -0.207388 -0.202969 -0.151521 -0.141184 -0.114428 -0.100269 -0.078212 -0.070940 -0.061158 -0.060978 -0.043596 -0.029292 -0.001333 0.006041 0.032268 0.034983 0.039893 0.051761 0.065705 0.073569 0.080574 0.081824 0.086330 0.096666 0.104395 0.104625 0.107347 0.110885 0.110910 0.113845 0.121586 0.121774 0.124066 0.130876 0.131343 0.137210 0.143376 0.143902 0.152041 0.153731 0.157216 0.164730 0.169598 0.177441 0.183973 0.185554 0.187554 0.193891 0.198857 0.204318 0.207091 0.208767 0.210145 0.214066 0.218246 0.224482 0.226826 0.228668 0.235966 0.236123 0.238952 0.242140 0.243621 0.248461 0.254565 0.260505 0.261082 0.268445 0.274746 0.275678 0.280029 0.281199 0.284618 0.288078 0.293335 0.295124 0.298931 0.301128 0.303230 0.305280 0.314287 0.317329 0.318898 0.319699 0.322318 0.324888 0.327539 0.333295 0.336270 0.336340 0.340128 0.343240 0.343938 0.345570 0.352489 0.354032 0.357796 0.358081 0.360460 0.366394 0.368888 0.369556 0.371361 0.372444 0.376850 0.377062 0.380459 0.385353 0.386381 0.389372 0.391178 0.399394 0.401020 0.402955 0.407825 0.410788 0.415115 0.417079 0.419394 0.426625 0.426921 0.430204 0.432703 0.442209 0.452140 0.455257 0.464836 0.471128 0.476272 0.477944 0.483924 0.489807 0.502273 0.502923 0.510131 0.526778 0.530376 0.532236 0.535751 0.536972 0.547217 0.554860 0.556302 0.557035 0.563760 0.567583 0.573738 0.575361 0.583580 0.585972 0.593858 0.597051 0.603821 0.609127 0.610544 0.615020 0.623476 0.626220 0.628711 0.634856 0.651203 0.657101 0.661032 0.665152 0.680918 0.697438 0.707877 0.710400 0.713833 0.714758 0.726347 0.736947 0.740188 0.758450 0.763466 0.767629 0.780023 0.800950 0.805717 0.810625 0.832038 0.850332 0.851399 0.868901 0.893674 0.893891 0.919538 0.925377 0.930732 0.936126 0.938525 0.944255 0.951161 0.953580 0.957686 0.967929 0.969607 0.981924 0.988417 0.989405 0.990726 0.993291 1.007516 1.039072 1.044014 1.058851 1.064296 1.090804 1.099259 1.112684 1.116615 1.121009 1.130107 1.138932 1.154681 1.161433 1.163076 1.184295 1.190056 1.203510 1.206112 1.225905 1.237898 1.251129 1.277298 1.277854 1.295862 1.298228 1.349065 1.376757 1.377069 1.396717 1.397458 1.421249 1.430083 1.474911 1.482283 1.499878 1.500803 1.578870 1.585027 1.746253 1.765660 22.218631 22.328985 22.377779 22.455871 22.458324 22.496258 22.525335 22.546564 22.551431 22.556141 22.573375 22.594921 22.597746 22.613273 22.625442 22.652050 22.659909 22.670485 22.675151 22.687063 22.687279 22.724983 22.731642 22.735237 22.743979 22.747181 22.762644 22.772358 22.781797 22.790846 31.329189 31.346106 41.447316 41.453014 41.543371 41.560669</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="400">29.116696 29.116703 29.116655 29.116735 22.047005 22.047265 15.953122 15.953783 15.953775 15.954483 15.951673 15.952038 15.954072 15.954359 15.953522 15.953712 15.953164 15.953181 15.953366 15.953513 15.952529 15.952821 15.953959 15.954110 15.953774 15.953955 15.954739 15.955103 15.954363 15.954623 15.954932 15.955020 15.953947 15.954154 15.955692 15.955702 2.486815 2.490722 2.812248 2.818851 1.583136 1.476789 1.479443 1.702668 1.557640 1.585966 1.606819 1.644528 1.624931 1.700087 1.657780 1.641789 1.642846 1.700028 1.802707 1.905398 1.774974 1.582979 1.599919 1.497494 1.447504 1.484906 1.404237 1.613910 2.193854 1.455200 1.394454 2.328595 1.363911 1.168954 1.479445 1.482040 1.508776 1.749734 1.579625 1.631987 1.290996 1.698713 1.478931 2.264502 1.893567 1.349500 1.435829 1.306865 1.354644 1.561265 1.319054 1.336536 1.437908 1.410487 1.412985 1.320475 1.199998 1.282150 0.915187 1.035426 1.440207 1.430303 1.347796 1.358436 1.385120 1.044697 1.029718 1.500972 1.492406 1.457746 1.456560 1.096425 1.113221 1.181393 1.271537 2.456965 2.371381 2.362503 2.344663 1.552878 1.291336 1.182271 1.191933 2.481073 2.282288 1.383578 1.267459 2.006631 2.543772 1.389178 1.807438 1.439900 1.664205 1.440566 1.435447 1.580473 1.640133 1.579549 1.539550 1.903708 1.625720 1.890679 2.191792 2.962437 1.821566 1.243996 1.385834 1.578970 1.239020 1.534933 1.379956 1.323435 1.273967 1.292470 1.114770 1.224094 1.786040 1.842126 1.306340 1.515891 1.713643 1.967208 1.431595 1.904873 2.134189 2.413895 1.228841 1.531372 1.361958 1.491901 1.357210 1.553474 2.137469 1.526881 1.403378 1.729386 1.083854 1.431661 1.607625 1.187515 1.375559 1.399474 1.865090 1.409776 1.437196 1.451411 1.472907 1.397933 1.291811 1.347264 1.176171 1.333519 1.694284 1.864190 1.582919 1.253822 1.322889 1.676507 1.588030 1.546626 1.466538 1.468016 1.786328 1.401510 1.692246 1.824232 1.498749 1.605416 1.686383 2.114848 1.684571 1.630810 1.683189 1.602732 1.518062 1.706676 1.985546 2.011229 1.669396 1.851335 1.677093 1.879808 2.229522 1.718843 1.621911 1.814368 1.885371 1.965579 1.630350 1.644533 1.984364 1.566652 1.800624 2.310820 1.872742 1.791262 1.873241 1.676384 2.115604 1.621569 2.366763 1.953715 1.655114 2.375585 2.522507 1.845111 2.016114 1.660750 2.370758 1.864018 1.960928 1.879951 1.831032 1.753059 1.937811 2.129976 1.962243 1.829006 1.676126 1.874151 2.343652 2.269672 2.330065 2.361705 2.282156 2.088571 1.994543 2.447014 2.039394 2.253210 2.293981 1.898541 2.187633 2.767781 2.421142 2.647548 2.600660 2.418580 2.472737 2.802748 2.357374 2.575256 3.202881 2.665613 3.018968 2.628481 2.399628 2.587761 2.580634 2.449360 2.489409 2.414460 2.562306 2.461042 2.373115 2.417056 2.142763 2.292453 2.060010 1.931337 2.074673 2.296009 2.345661 2.219048 2.237312 2.236983 2.783439 2.515829 2.483601 2.657362 2.707436 2.738608 2.843887 2.754775 2.820010 2.850240 2.981338 2.936139 2.783135 2.818127 2.901170 2.916233 2.734732 2.909838 2.922051 2.852351 2.832860 2.916778 2.921439 2.842953 2.996113 2.922967 2.868196 2.923969 2.763134 2.750182 2.772114 2.735651 3.008542 2.812403 2.882037 2.925492 2.879394 2.874916 2.893468 2.924359 2.975821 2.789822 2.959500 2.913327 2.778022 2.995512 2.912791 3.390021 3.768041 3.294802 2.850236 2.932013 3.058273 2.900964 3.054652 3.463604 2.864711 3.162289 4.373927 4.521905 5.208144 5.270680 57.413049 57.409740 57.409737 57.406570 57.406470 57.408985 57.406253 57.411381 57.399540 57.399628 57.410676 57.410567 57.408478 57.404410 57.405795 57.405217 57.400308 57.400858 57.405349 57.401253 57.404596 57.400455 57.395833 57.391567 57.392097 57.391983 57.391230 57.378409 57.378415 57.381770 80.066598 80.066732 105.852091 105.850951 105.838890 105.837976</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.555843636445D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23880.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T04:39:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="400">1.13260 0.85892 0.98268 0.90831 1.35244 0.93197 1.06543 0.41906 0.16954 0.35079 1.13260 0.85892 0.98269 0.90831 1.35240 0.93184 1.06558 0.41907 0.16944 0.35086 1.13259 0.85891 0.98121 0.91024 1.04259 1.27305 1.03830 0.24103 0.36151 0.34239 1.13259 0.85891 0.98121 0.91023 1.04298 1.27268 1.03829 0.24131 0.36129 0.34237 1.15948 0.83052 0.89947 0.56008 1.00994 0.98930 0.98861 0.16461 0.08370 0.27359 1.15948 0.83052 0.89947 0.56009 1.00998 0.98924 0.98863 0.16478 0.08351 0.27361 1.17437 0.81373 0.76139 0.42496 0.94532 0.91616 0.74138 -0.06995 -0.22160 0.18924 1.17437 0.81373 0.76139 0.42495 0.94534 0.91617 0.74136 -0.06993 -0.22151 0.18915 1.17431 0.81371 0.75089 0.48293 0.91748 0.91815 0.78888 -0.12796 -0.05520 0.19905 1.17431 0.81371 0.75089 0.48292 0.91749 0.91821 0.78882 -0.12806 -0.05515 0.19911 1.17431 0.81379 0.75547 0.40684 0.91566 0.91678 0.79064 -0.07836 -0.21461 0.19621 1.17431 0.81379 0.75547 0.40684 0.91565 0.91690 0.79052 -0.07835 -0.21464 0.19636 1.17432 0.81377 0.75578 0.43307 0.91664 0.92541 0.78099 -0.25113 -0.12483 0.18560 1.17432 0.81377 0.75578 0.43307 0.91665 0.92548 0.78090 -0.25132 -0.12471 0.18569 1.17434 0.81382 0.74910 0.58933 0.90169 0.95291 0.77980 0.07785 0.25171 0.23349 1.17430 0.81376 0.75392 0.44605 0.83175 0.90517 0.86262 -0.04231 -0.14603 0.21653 1.17430 0.81376 0.75392 0.44607 0.83163 0.90534 0.86257 -0.04218 -0.14622 0.21656 1.17433 0.81390 0.75190 0.53887 0.87317 0.85346 0.90564 0.10663 0.11236 0.15100 1.17433 0.81390 0.75191 0.53880 0.87320 0.85362 0.90542 0.10649 0.11229 0.15126 1.17437 0.81390 0.75461 0.54342 0.88753 0.84150 0.89189 0.14711 0.12969 0.12970 1.17437 0.81390 0.75460 0.54337 0.88761 0.84163 0.89169 0.14697 0.12965 0.12997 1.17435 0.81387 0.75147 0.62359 0.90508 0.98898 0.72855 0.25011 0.16846 0.19658 1.17436 0.81397 0.75246 0.56405 0.91167 0.95226 0.76280 0.03913 0.22286 0.23009 1.17436 0.81397 0.75245 0.56404 0.91168 0.95234 0.76271 0.03914 0.22285 0.23013 1.17433 0.81395 0.75219 0.53315 0.92482 0.93446 0.77506 0.16559 0.06458 0.24148 1.17433 0.81395 0.75219 0.53316 0.92485 0.93451 0.77497 0.16572 0.06432 0.24164 1.17435 0.81397 0.75416 0.54834 0.92251 0.93701 0.76880 0.14598 0.14966 0.23498 1.17435 0.81397 0.75415 0.54835 0.92255 0.93707 0.76871 0.14606 0.14948 0.23507 1.17436 0.81396 0.75386 0.54100 0.94115 0.91717 0.76954 0.19047 0.09169 0.23854 1.17436 0.81396 0.75386 0.54100 0.94116 0.91724 0.76945 0.19050 0.09156 0.23865 1.17437 0.81409 0.75341 0.52079 0.92533 0.93391 0.76759 0.10884 0.01196 0.23830 1.17437 0.81409 0.75341 0.52077 0.92532 0.93404 0.76747 0.10868 0.01206 0.23835 1.17438 0.81409 0.75452 0.52252 0.92261 0.93310 0.76698 0.10365 0.02902 0.23698 1.17438 0.81409 0.75452 0.52251 0.92260 0.93322 0.76687 0.10349 0.02913 0.23702 1.17438 0.81411 0.75422 0.52512 0.91167 0.94434 0.76848 -0.02897 0.15449 0.22557 1.17438 0.81411 0.75422 0.52512 0.91167 0.94445 0.76837 -0.02897 0.15444 0.22564 0.51260 0.20431 0.50592 0.20509 0.50594 0.20509 0.51580 0.23424 0.51579 0.23418 0.49129 0.18316 0.51537 0.20922 0.51537 0.20920 0.52099 0.24439 0.52099 0.24434 0.51859 0.23679 0.51859 0.23679 0.51880 0.23778 0.51880 0.23778 0.51810 0.24584 0.51810 0.24585 0.51902 0.24822 0.51903 0.24822 0.51889 0.24686 0.51889 0.24686</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.171732 -0.171712 -0.181826 -0.181855 0.040696 0.040689 0.324983 0.324976 0.137761 0.137765 0.323273 0.323152 0.390378 0.390348 -0.524040 0.184242 0.184261 -0.281263 -0.281227 -0.313723 -0.313763 -0.601054 -0.423653 -0.423679 -0.379617 -0.379655 -0.449764 -0.449773 -0.431730 -0.431734 -0.248581 -0.248550 -0.257840 -0.257829 -0.243420 -0.243419 0.283088 0.288994 0.288975 0.249966 0.250024 0.325551 0.275408 0.275437 0.234618 0.234667 0.244623 0.244618 0.243421 0.243418 0.236057 0.236051 0.232757 0.232750 0.234249 0.234243</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="400">1.13277 0.85882 0.99200 0.93108 1.33088 0.89409 1.05990 0.43500 0.19961 0.36154 1.13277 0.85882 0.99199 0.93107 1.33099 0.89376 1.06013 0.43504 0.19935 0.36173 1.13275 0.85885 0.98847 0.93317 0.99662 1.27582 1.01912 0.26571 0.40215 0.35026 1.13275 0.85885 0.98847 0.93316 0.99687 1.27551 1.01918 0.26583 0.40189 0.35039 1.15966 0.83048 0.89243 0.65204 0.97967 0.96375 0.96375 0.16697 0.09926 0.26972 1.15966 0.83048 0.89243 0.65202 0.97972 0.96367 0.96380 0.16702 0.09892 0.27002 1.17439 0.81373 0.75625 0.45853 0.93306 0.90248 0.75166 -0.13847 -0.28528 0.19701 1.17439 0.81373 0.75625 0.45853 0.93307 0.90250 0.75164 -0.13837 -0.28540 0.19708 1.17436 0.81373 0.74968 0.50554 0.89975 0.90126 0.79583 -0.10877 -0.08008 0.16326 1.17436 0.81373 0.74968 0.50553 0.89970 0.90135 0.79578 -0.10874 -0.08014 0.16328 1.17435 0.81381 0.75136 0.45110 0.90087 0.89725 0.80280 -0.10761 -0.20969 0.14542 1.17435 0.81381 0.75136 0.45110 0.90082 0.89736 0.80274 -0.10751 -0.21004 0.14567 1.17435 0.81381 0.75487 0.45168 0.89924 0.91070 0.79670 -0.22317 -0.13707 0.15469 1.17435 0.81381 0.75487 0.45167 0.89919 0.91082 0.79664 -0.22327 -0.13698 0.15471 1.17431 0.81380 0.74376 0.63601 0.90294 0.94732 0.77656 0.17336 0.18822 0.24209 1.17433 0.81382 0.75317 0.44977 0.82725 0.89220 0.86118 -0.04573 -0.16176 0.21937 1.17433 0.81382 0.75317 0.44980 0.82713 0.89238 0.86111 -0.04566 -0.16189 0.21944 1.17432 0.81386 0.74595 0.58774 0.91281 0.91548 0.79717 0.11428 0.07573 0.20973 1.17432 0.81386 0.74595 0.58775 0.91277 0.91581 0.79689 0.11412 0.07567 0.20991 1.17439 0.81380 0.75281 0.57310 0.90464 0.91409 0.78214 0.11368 0.03899 0.20896 1.17439 0.81380 0.75281 0.57311 0.90463 0.91436 0.78188 0.11356 0.03888 0.20922 1.17435 0.81385 0.75293 0.63467 0.90475 0.99447 0.72543 0.25378 0.16480 0.19365 1.17437 0.81397 0.75270 0.58099 0.89902 0.93662 0.77491 0.08154 0.18391 0.20899 1.17437 0.81397 0.75269 0.58099 0.89898 0.93674 0.77483 0.08161 0.18388 0.20895 1.17436 0.81398 0.75074 0.54792 0.91077 0.91692 0.79125 0.15634 0.09630 0.21449 1.17436 0.81398 0.75074 0.54792 0.91075 0.91700 0.79120 0.15652 0.09603 0.21458 1.17440 0.81398 0.75557 0.56856 0.91053 0.92164 0.77320 0.13469 0.17665 0.21331 1.17440 0.81398 0.75557 0.56856 0.91050 0.92174 0.77312 0.13482 0.17647 0.21334 1.17439 0.81399 0.75343 0.55992 0.92409 0.90259 0.78423 0.19356 0.09721 0.22193 1.17439 0.81399 0.75343 0.55992 0.92404 0.90268 0.78419 0.19363 0.09701 0.22205 1.17439 0.81408 0.75249 0.54044 0.91651 0.91102 0.78617 0.13074 0.01362 0.22446 1.17439 0.81408 0.75249 0.54044 0.91643 0.91117 0.78610 0.13063 0.01362 0.22457 1.17441 0.81409 0.75432 0.54123 0.91111 0.90857 0.78287 0.10871 0.04027 0.22621 1.17441 0.81409 0.75432 0.54123 0.91103 0.90872 0.78281 0.10858 0.04033 0.22627 1.17441 0.81413 0.75434 0.53858 0.89555 0.92782 0.78425 -0.00498 0.15442 0.20638 1.17441 0.81413 0.75434 0.53858 0.89549 0.92796 0.78416 -0.00488 0.15439 0.20632 0.51849 0.25182 0.50880 0.20318 0.50879 0.20318 0.52149 0.27569 0.52149 0.27569 0.49646 0.17426 0.51708 0.24062 0.51708 0.24063 0.51980 0.26389 0.51980 0.26387 0.51503 0.24015 0.51503 0.24015 0.51547 0.24222 0.51547 0.24222 0.51511 0.24783 0.51511 0.24783 0.51556 0.25123 0.51556 0.25123 0.51539 0.24992 0.51539 0.24992</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.195670 -0.195663 -0.222905 -0.222895 0.022251 0.022247 0.436646 0.436582 0.185459 0.185476 0.380353 0.380346 0.404207 0.404205 -0.598351 0.216389 0.216370 -0.347068 -0.347048 -0.276606 -0.276641 -0.612672 -0.407021 -0.407023 -0.373083 -0.373092 -0.442521 -0.442514 -0.425342 -0.425335 -0.263920 -0.263921 -0.261789 -0.261795 -0.244888 -0.244887 0.229694 0.288022 0.288032 0.202821 0.202820 0.329285 0.242301 0.242294 0.216314 0.216331 0.244827 0.244826 0.242311 0.242310 0.237062 0.237062 0.233210 0.233210 0.234691 0.234691</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.72402009e-03 4.31499214e+00 4.60073992e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0044 10.9676 0.0117</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.9676</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-184.5877 -235.0365 -212.0916</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0230 5.3223 -0.0363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.9842 -24.4646 -1.5197 -0.0230 5.3223 -0.0363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2746 489.1137 0.3543 0.0313 245.7714 0.4459 0.0716 -2.7346 0.6209 3.3813</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15143.7182 -14320.7242 -776.5923 -0.7010 431.7330 0.9173 -7.6197 -100.5658 -6.2320 -5136.4531 -3204.9642 -2302.9719 -2.4043 -230.5311 0.0068</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1563.4082694</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.235E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.665E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.3186409,-18.1888087,-1.1298323,-0.0170815,3.9569945,-0.0269706</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H20N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.001724 4.3149921 0.0046007</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="2.30237771"
                        y3="-5.86924561"
                        z3="0.01245721">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010605 -0.000008438 -0.000026465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016540 -0.000032720 0.000020548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007762 -0.000005285 -0.000034515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007992 0.000014070 0.000019272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000044919 -0.000028793 0.000080442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056501 -0.000007381 -0.000048420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009694 -0.000025576 -0.000002494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006182 -0.000014902 0.000003924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019069 0.000004331 0.000008343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018746 0.000004357 -0.000008854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021246 0.000008183 -0.000012418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020375 0.000007660 0.000011394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015602 -0.000009048 0.000003893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015828 -0.000009026 -0.000003963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005406 -0.000005876 -0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000063938 0.000028455 -0.000024328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000068682 0.000037428 0.000019028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024340 0.000033426 0.000003859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000025559 0.000038718 -0.000006704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003610 -0.000015804 0.000000624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001433 -0.000015612 0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006503 0.000015120 -0.000001718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021110 0.000008028 0.000014251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020989 0.000007958 -0.000013687</array>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="cc:title">
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                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
                      spinMultiplicity="1">
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                        id="a10"
                        x3="3.82621"
                        y3="1.99784"
                        z3="-0.30852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.82137"
                        y3="0.60565"
                        z3="-0.11904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.82146"
                        y3="0.6023"
                        z3="0.11964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.02821"
                        y3="2.7918"
                        z3="0.12072"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.03029"
                        y3="2.78781"
                        z3="-0.11579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0009"
                        y3="-1.67806"
                        z3="-0.00229"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.2049"
                        y3="-3.76691"
                        z3="0.19398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.20834"
                        y3="-3.76553"
                        z3="-0.20318"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.47862"
                        y3="-1.53316"
                        z3="-0.35684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.47696"
                        y3="-1.53596"
                        z3="0.35259"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.62271"
                        y3="-0.22416"
                        z3="0.04631"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.62217"
                        y3="-0.2262"
                        z3="-0.04771"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.0020"
                        y3="-4.45727"
                        z3="-0.00535"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.99744"
                        y3="0.07437"
                        z3="-0.69756"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.99669"
                        y3="0.0691"
                        z3="0.69811"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.6960"
                        y3="2.64953"
                        z3="0.91629"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.69855"
                        y3="2.64873"
                        z3="-0.91332"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.1856"
                        y3="2.19576"
                        z3="-0.47479"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.18678"
                        y3="2.18985"
                        z3="0.47956"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.05188"
                        y3="4.16619"
                        z3="0.53205"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.0554"
                        y3="4.16284"
                        z3="-0.5249"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.16781"
                        y3="0.85637"
                        z3="-0.87515"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.16761"
                        y3="0.84983"
                        z3="0.87774"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.74694"
                        y3="3.99027"
                        z3="1.30902"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.7509"
                        y3="3.99005"
                        z3="-1.30388"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.93424"
                        y3="4.7612"
                        z3="1.11604"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.93868"
                        y3="4.7597"
                        z3="-1.10878"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.00045"
                        y3="-0.58586"
                        z3="-0.00105"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.31591"
                        y3="-2.06126"
                        z3="-0.81363"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.31381"
                        y3="-2.0658"
                        z3="0.80819"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.77917"
                        y3="0.24732"
                        z3="0.56309"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.77908"
                        y3="0.24708"
                        z3="-0.56357"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.00242"
                        y3="-5.54954"
                        z3="-0.00653"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.02053"
                        y3="-0.97241"
                        z3="-1.01542"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.01865"
                        y3="-0.97818"
                        z3="1.0144"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.76667"
                        y3="2.09891"
                        z3="1.08764"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.76893"
                        y3="2.09913"
                        z3="-1.08632"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.08675"
                        y3="2.80553"
                        z3="-0.60891"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.08833"
                        y3="2.79866"
                        z3="0.6153"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.97183"
                        y3="4.74248"
                        z3="0.37825"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.97571"
                        y3="4.73813"
                        z3="-0.3695"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.05608"
                        y3="0.40173"
                        z3="-1.32546"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.05518"
                        y3="0.39372"
                        z3="1.32794"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.86898"
                        y3="4.45442"
                        z3="1.77145"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.87368"
                        y3="4.45565"
                        z3="-1.76626"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.9612"
                        y3="5.81039"
                        z3="1.42841"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.96674"
                        y3="5.80936"
                        z3="-1.41945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C30H20N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3319999999996</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/C30H20N2O4/c33-31(34)29-20-30(32(35)36)26(18-16-24-12-6-10-22-8-2-4-14-28(22)24)19-25(29)17-15-23-11-5-9-21-7-1-3-13-27(21)23/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,31,32,29,30,27,28,23,24,25,26,20,21,18,19,15,22,13,14,11,12,7,8,9,10,17,16,6,5,2,4,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:56O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;;;s9;s10;s9;s10;s7s8;s5s8;s6s7;s7;s8;s11s18;s12s19;s16s17;s11;s12;s9;s10;s13;s14;s13;s14;s23s27;s24s28;s25;s26;s29s33;s30s34;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26562.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=000276858-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000075 0.000016 0.088923 0.023123</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">-1.213400e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3298.3508134534</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">944</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C30H20N2O4</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="2.30435"
                                 y3="5.714184"
                                 z3="0.022985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.305387"
                                 y3="5.713804"
                                 z3="-0.022655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.490343"
                                 y3="3.973436"
                                 z3="-0.831035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.49123"
                                 y3="3.972984"
                                 z3="0.831327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.403784"
                                 y3="4.474796"
                                 z3="-0.331803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.404667"
                                 y3="4.474458"
                                 z3="0.33225">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.254276"
                                 y3="2.169371"
                                 z3="0.16935">
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                           <atom elementType="C"
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                                 y3="2.169604"
                                 z3="-0.169192">
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                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.818882"
                                 y3="-2.15391"
                                 z3="-0.379494">
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                           <atom elementType="C"
                                 id="a10"
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                                 y3="-2.153058"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.00023"
                                 y3="1.523752"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="1.209642"
                                 y3="3.612018"
                                 z3="-0.176374">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.210428"
                                 y3="3.611811"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.484044"
                                 y3="1.380008"
                                 z3="0.309523">
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                              </property>
                           </atom>
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                                 x3="2.483629"
                                 y3="1.3805"
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.621213"
                                 y3="0.070647"
                                 z3="-0.094867">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
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                                 y3="0.071102"
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.000447"
                                 y3="4.302966"
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.009195"
                                 y3="-0.226372"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.00869"
                                 y3="-0.225717"
                                 z3="-0.60752">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.679623"
                                 y3="-2.803894"
                                 z3="-0.963151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.680716"
                                 y3="-2.802976"
                                 z3="0.96438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.19383"
                                 y3="-2.347601"
                                 z3="0.363696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.193883"
                                 y3="-2.34662"
                                 z3="-0.365207">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.042632"
                                 y3="-4.319414"
                                 z3="-0.62035">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.043733"
                                 y3="-4.31823"
                                 z3="0.620471">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.182879"
                                 y3="-1.007818"
                                 z3="0.762966">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.182416"
                                 y3="-1.0070"
                                 z3="-0.765014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.723865"
                                 y3="-4.145014"
                                 z3="-1.355395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.725486"
                                 y3="-4.143916"
                                 z3="1.35718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.91474"
                                 y3="-4.915373"
                                 z3="-1.183296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.916362"
                                 y3="-4.914144"
                                 z3="1.184511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.000133"
                                 y3="0.431551"
                                 z3="-0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.329337"
                                 y3="1.908835"
                                 z3="0.750458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.328811"
                                 y3="1.909606"
                                 z3="-0.750374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.768563"
                                 y3="-0.401625"
                                 z3="-0.595724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.768576"
                                 y3="-0.401389"
                                 z3="0.595535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.000523"
                                 y3="5.395239"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.037714"
                                 y3="0.820736"
                                 z3="0.922272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.036761"
                                 y3="0.821235"
                                 z3="-0.924412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.747141"
                                 y3="-2.25375"
                                 z3="-1.118103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.748278"
                                 y3="-2.252906"
                                 z3="1.119871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.097473"
                                 y3="-2.956953"
                                 z3="0.481997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.097547"
                                 y3="-2.955863"
                                 z3="-0.4839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.965423"
                                 y3="-4.895258"
                                 z3="-0.482742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.96652"
                                 y3="-4.893979"
                                 z3="0.48243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.079042"
                                 y3="-0.552432"
                                 z3="1.19657">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.07819"
                                 y3="-0.551635"
                                 z3="-1.199442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.837789"
                                 y3="-4.609915"
                                 z3="-1.801294">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.839835"
                                 y3="-4.608768"
                                 z3="1.803975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.936361"
                                 y3="-5.964866"
                                 z3="-1.495048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.938401"
                                 y3="-5.963498"
                                 z3="1.496698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C30H20N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H20N2O4/c33-31(34)29-20-30(32(35)36)26(18-16-24-12-6-10-22-8-2-4-14-28(22)24)19-25(29)17-15-23-11-5-9-21-7-1-3-13-27(21)23/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,31,32,29,30,27,28,23,24,25,26,20,21,18,19,15,22,13,14,11,12,7,8,9,10,17,16,6,5,2,4,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:56O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;;;s9;s10;s9;s10;s7s8;s5s8;s6s7;s7;s8;s11s18;s12s19;s16s17;s11;s12;s9;s10;s13;s14;s13;s14;s23s27;s24s28;s25;s26;s29s33;s30s34;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0941276 0.0746256 0.0429701</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= 32896 NPrTT= 171636 LenC2= 24245 LenP2D= 71241.</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= 400 RedAO= T EigKep= 2.09D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 379 380 380 380 382 MxSgAt= 56 MxSgA2= 56.</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">-1562.67044212538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.80323855462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132796429242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1543.52705773968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">19.276180814945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1562.80840918477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-19.281351445088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1561.94949888047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.858910304292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.36953742199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.420038541513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.38510425106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015566829069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.38689439023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001790139173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40765143809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020757047859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40819499803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543559939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826536969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070371664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40827946504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014095347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40829555642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016091383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40820940298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086153444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40824856893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039165949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40819561307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052955855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40825401850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058405427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826638321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012364708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826705670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000673492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826707700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826708003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826708071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826708077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.40826708077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1563.40826708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.555843651332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.023625471020e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.818651978339e+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=      504118 IEndB=      504118 NGot=   402653184 MDV=   402326107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326107 LenY=   402165666</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 402652220 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= 580000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.41D-14 1.00D-09 XBig12= 4.83D+03 5.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.41D-14 1.00D-09 XBig12= 1.61D+03 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.41D-14 1.00D-09 XBig12= 5.96D+00 2.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.41D-14 1.00D-09 XBig12= 6.83D-03 5.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.41D-14 1.00D-09 XBig12= 2.20D-06 1.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.41D-14 1.00D-09 XBig12= 2.99D-10 1.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.41D-14 1.00D-09 XBig12= 9.78D-14 3.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 3.41D-14 1.00D-09 XBig12= 3.76D-16 1.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.56D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 845 with 171 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 532.13 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">726.574 -0.027 696.490 -54.630 -0.016 173.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1650.670 -0.0941734 .557 -228.343 -0.024 333.241</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">PT17675.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T05:53:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-18.80255 -18.80255 -18.80149 -18.80149 -14.21464 -14.21464 -9.98938 -9.98938 -9.97200 -9.97199 -9.95295 -9.94578 -9.94307 -9.94306 -9.94164 -9.94163 -9.94016 -9.94016 -9.93707 -9.93706 -9.92963 -9.92962 -9.92852 -9.92852 -9.92740 -9.92739 -9.92691 -9.92691 -9.92633 -9.92633 -9.92613 -9.92612 -9.92525 -9.92525 -9.92484 -9.92484 -1.11126 -1.11100 -0.95450 -0.95425 -0.84323 -0.81738 -0.81704 -0.78476 -0.77423 -0.76884 -0.76123 -0.74748 -0.73707 -0.71695 -0.70052 -0.69214 -0.69206 -0.67947 -0.67097 -0.65402 -0.64219 -0.60746 -0.58910 -0.58638 -0.57662 -0.57464 -0.57003 -0.56815 -0.53686 -0.52716 -0.52467 -0.49838 -0.49246 -0.48993 -0.48255 -0.47537 -0.47442 -0.46793 -0.46762 -0.46435 -0.46404 -0.45932 -0.45408 -0.44188 -0.43356 -0.42612 -0.42066 -0.41827 -0.40966 -0.40898 -0.40222 -0.39767 -0.39445 -0.39111 -0.38222 -0.37989 -0.37823 -0.37312 -0.37293 -0.36998 -0.36091 -0.35015 -0.34906 -0.34856 -0.34203 -0.32745 -0.32061 -0.31480 -0.31477 -0.30926 -0.30873 -0.30692 -0.30050 -0.28430 -0.28268 -0.26989 -0.26931 -0.26108 -0.25805 -0.24667 -0.24445 -0.24276 -0.24264 -0.23753 -0.23751 -0.20739 -0.20297</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="277">-0.15152 -0.14118 -0.11443 -0.10027 -0.07821 -0.07094 -0.06116 -0.06098 -0.04360 -0.02929 -0.00133 0.00604 0.03227 0.03498 0.03989 0.05176 0.06571 0.07357 0.08058 0.08182 0.08633 0.09667 0.10440 0.10463 0.10735 0.11089 0.11091 0.11384 0.12158 0.12177 0.12407 0.13088 0.13135 0.13721 0.14337 0.14390 0.15204 0.15373 0.15721 0.16473 0.16960 0.17744 0.18398 0.18556 0.18755 0.19389 0.19885 0.20432 0.20709 0.20877 0.21014 0.21406 0.21825 0.22448 0.22682 0.22867 0.23597 0.23612 0.23895 0.24214 0.24362 0.24846 0.25457 0.26050 0.26109 0.26845 0.27475 0.27568 0.28003 0.28120 0.28462 0.28808 0.29334 0.29512 0.29893 0.30113 0.30323 0.30528 0.31428 0.31733 0.31890 0.31970 0.32231 0.32489 0.32754 0.33329 0.33627 0.33633 0.34012 0.34324 0.34393 0.34557 0.35249 0.35403 0.35779 0.35808 0.36046 0.36639 0.36889 0.36956 0.37136 0.37244 0.37686 0.37706 0.38046 0.38536 0.38638 0.38937 0.39117 0.39940 0.40102 0.40296 0.40783 0.41079 0.41512 0.41709 0.41939 0.42663 0.42692 0.43020 0.43270 0.44221 0.45214 0.45526 0.46484 0.47113 0.47628 0.47795 0.48393 0.48981 0.50227 0.50291 0.51013 0.52677 0.53037 0.53224 0.53575 0.53697 0.54721 0.55485 0.55630 0.55703 0.56376 0.56757 0.57373 0.57536 0.58358 0.58597 0.59386 0.59705 0.60382 0.60913 0.61054 0.61502 0.62348 0.62622 0.62871 0.63486 0.65120 0.65710 0.66103 0.66515 0.68092 0.69744 0.70788 0.71040 0.71383 0.71476 0.72634 0.73695 0.74019 0.75846 0.76348 0.76763 0.78002 0.80095 0.80572 0.81063 0.83204 0.85033 0.85140 0.86890 0.89367 0.89389 0.91954 0.92538 0.93073 0.93613 0.93853 0.94425 0.95116 0.95358 0.95769 0.96793 0.96961 0.98192 0.98842 0.98941 0.99072 0.99329 1.00752 1.03907 1.04402 1.05886 1.06431 1.09081 1.09927 1.11268 1.11662 1.12101 1.13010 1.13892 1.15467 1.16142 1.16308 1.18430 1.19006 1.20349 1.20609 1.22590 1.23789 1.25112 1.27730 1.27786 1.29587 1.29823 1.34906 1.37675 1.37707 1.39671 1.39746 1.42125 1.43008 1.47491 1.48228 1.49988 1.50080 1.57887 1.58503 1.74625 1.76566 22.21863 22.32898 22.37778 22.45587 22.45832 22.49626 22.52534 22.54656 22.55143 22.55614 22.57338 22.59492 22.59775 22.61327 22.62544 22.65205 22.65991 22.67049 22.67515 22.68706 22.68728 22.72498 22.73164 22.73524 22.74398 22.74718 22.76264 22.77236 22.78180 22.79085 31.32919 31.34611 41.44732 41.45301 41.54337 41.56067</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.195671 -0.195664 -0.222903 -0.222894 0.022241 0.022239 0.436631 0.436563 0.185447 0.185466 0.380351 0.380346 0.404176 0.404177 -0.598414 0.216434 0.216414 -0.347070 -0.347051 -0.276624 -0.276658 -0.612672 -0.407014 -0.407017 -0.373060 -0.373073 -0.442497 -0.442491 -0.425320 -0.425315 -0.263923 -0.263924 -0.261794 -0.261799 -0.244891 -0.244891 0.229714 0.288028 0.288040 0.202830 0.202828 0.329279 0.242303 0.242296 0.216305 0.216324 0.244820 0.244820 0.242307 0.242306 0.237066 0.237066 0.233214 0.233213 0.234694 0.234694</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.195671 -0.195664 -0.222903 -0.222894 0.022241 0.022239 0.436631 0.436563 0.185447 0.185466 0.380351 0.380346 0.404176 0.404177 -0.368700 0.216434 0.216414 -0.059042 -0.059011 -0.073794 -0.073830 -0.283393 -0.164711 -0.164721 -0.156755 -0.156750 -0.197677 -0.197671 -0.183014 -0.183009 -0.026857 -0.026858 -0.028580 -0.028585 -0.010198 -0.010197</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">3.44710938e-04 -4.31494159e+00 -2.33797297e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.26574260e+02 -2.66729689e-02 6.96490441e+02 -5.46303434e+01 -1.55318138e-02 1.73322674e+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">-5.9458 -0.0009 -0.0004 0.0006 1.8504 1.9779 6.6282 7.7564 18.0248</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">6.2476 6.3614 17.9818 19.6473 32.0257 38.6422 41.8561 47.3624 60.3241 72.1264 76.1401 108.8711 126.6438 144.1456 149.9052 159.3469 172.9279 174.0227 176.3471 181.3247 206.8805 228.6122 260.2716 288.3905 324.5726 331.3494 363.7866 370.7781 385.8329 391.0102 417.2604 419.2514 445.0573 463.0382 466.1812 469.5282 471.4876 482.8482 498.5990 517.4575 520.0862 526.0770 542.9484 544.2193 591.1284 594.9111 609.6671 623.2120 640.8262 646.7502 653.5691 666.8987 686.8533 716.5129 725.8692 726.2928 743.2006 744.5137 746.2888 756.8992 783.0349 783.4101 785.7071 786.3217 811.9024 812.0197 813.7243 838.6698 867.2817 871.5818 877.2485 879.9923 886.6978 894.8190 907.0630 926.2601 926.6011 962.6889 963.4365 963.8007 978.5301 979.6586 995.3592 995.4397 997.7305 997.7414 1014.5097 1018.1404 1033.1494 1040.1979 1049.6679 1086.5612 1096.4570 1097.9968 1151.7754 1152.7247 1169.3106 1179.8839 1180.7056 1180.7386 1187.4904 1194.1490 1200.5260 1213.6551 1236.3961 1237.5557 1248.2572 1251.8573 1267.0673 1271.1238 1276.9844 1301.1365 1306.6353 1328.8859 1329.7887 1349.7422 1364.2608 1370.7027 1380.1379 1399.5082 1405.9271 1408.5127 1409.3886 1415.2224 1416.8585 1441.4688 1441.9576 1454.1155 1457.7667 1469.8550 1516.8757 1519.1730 1533.3492 1568.2962 1577.0389 1588.7153 1589.4387 1595.7299 1614.0162 1620.6109 1629.1258 1629.2512 3125.4554 3125.4575 3127.5373 3127.6120 3129.8961 3129.9018 3137.6193 3137.7017 3147.7818 3147.8110 3154.2676 3154.5978 3166.7625 3166.8215 3168.4254 3168.5148 3170.9516 3190.6384 3190.9030 3190.9576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">5.2375 5.1119 5.9749 9.8140 8.0267 7.2644 15.0657 5.7964 4.6598 3.9639 2.8159 3.0494 4.7563 6.2708 4.8961 5.3065 4.8726 3.9818 4.8302 5.9582 9.7627 3.7362 3.4978 4.6269 7.0842 9.2017 6.4554 8.6414 6.9076 5.3375 3.0330 3.0954 3.5711 5.3690 4.5529 3.2519 3.2940 7.3880 6.6813 6.7228 5.2044 6.2898 3.7762 3.1163 6.9354 5.8201 5.4746 5.2362 6.0182 3.4030 3.9424 7.8388 7.5577 6.1919 3.3479 9.5417 1.3863 1.3615 5.4416 12.8477 5.2772 5.4735 1.7628 1.8078 2.3214 1.5082 2.2843 6.6984 2.4294 3.5331 1.9783 1.8398 2.2352 2.5505 2.0483 1.4396 1.4565 1.4002 1.3941 1.4366 1.1986 1.2142 1.2804 1.2832 1.3832 1.3777 4.2169 4.3195 2.5371 2.2573 2.6421 5.6937 2.1162 2.4449 1.4574 1.4298 1.7273 2.5922 1.5886 1.1076 1.5498 9.6651 1.3810 2.1644 1.9526 1.9337 1.6622 1.6816 1.9727 1.7595 1.3490 1.7409 2.3468 2.0240 1.6656 3.3347 2.6906 4.4550 2.7764 4.5444 3.8114 2.7289 3.7837 4.7719 3.6738 2.4704 2.4469 2.3058 2.3318 3.1157 3.9391 3.5953 7.6062 5.2116 6.1479 5.4599 4.9712 5.5223 5.0287 5.6168 6.1481 6.1195 1.0868 1.0869 1.0888 1.0886 1.0874 1.0874 1.0883 1.0884 1.0911 1.0911 1.0932 1.0933 1.0989 1.0989 1.0994 1.0990 1.0892 1.0898 1.0879 1.0885</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0001 0.0001 0.0011 0.0022 0.0049 0.0064 0.0156 0.0077 0.0100 0.0121 0.0096 0.0213 0.0449 0.0768 0.0648 0.0794 0.0859 0.0710 0.0885 0.1154 0.2462 0.1150 0.1396 0.2267 0.4397 0.5952 0.5033 0.6999 0.6059 0.4808 0.3111 0.3206 0.4168 0.6782 0.5830 0.4224 0.4314 1.0148 0.9786 1.0606 0.8294 1.0256 0.6559 0.5438 1.4279 1.2136 1.1989 1.1982 1.4561 0.8387 0.9922 2.0541 2.1007 1.8729 1.0393 2.9655 0.4511 0.4446 1.7856 4.3366 1.9064 1.9792 0.6412 0.6586 0.9016 0.5859 0.8912 2.7759 1.0766 1.5813 0.8970 0.8394 1.0354 1.2032 0.9929 0.7277 0.7368 0.7645 0.7624 0.7863 0.6762 0.6866 0.7474 0.7491 0.8113 0.8080 2.5571 2.6381 1.5956 1.4390 1.7152 3.9605 1.4990 1.7366 1.1391 1.1194 1.3915 2.1261 1.3048 0.9098 1.2876 8.1203 1.1727 1.8784 1.7587 1.7449 1.5260 1.5527 1.8660 1.6750 1.2961 1.7365 2.3607 2.1059 1.7353 3.5794 2.9505 4.9315 3.1159 5.2441 4.4387 3.1898 4.4282 5.6310 4.3453 3.0243 2.9976 2.8725 2.9196 3.9661 5.3401 4.8888 10.5366 7.5523 9.0086 8.1195 7.3994 8.2850 7.7183 8.6916 9.6139 9.5707 6.2548 6.2555 6.2749 6.2742 6.2760 6.2761 6.3123 6.3133 6.3697 6.3697 6.4083 6.4103 6.4932 6.4931 6.5025 6.5004 6.4523 6.5366 6.5261 6.5304</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.0802 0.2384 0.1121 0.1561 0.1825 1.9052 0.5268 0.0060 0.0221 9.0235 4.6103 2.8431 0.7330 2.4124 0.0011 6.1294 0.1457 3.1040 1.3509 0.7558 1.9062 2.2802 2.6363 3.0566 5.6178 0.2662 1.5904 9.8370 0.8101 0.1742 6.2620 3.2499 7.8191 1.4754 2.4027 0.7941 4.6025 9.3414 5.4316 9.5887 0.6377 10.7590 4.3763 13.8346 3.9337 4.9977 0.7754 1.0164 10.4141 0.6709 1.6321 4.0996 22.1386 0.2231 11.9888 0.2527 3.6722 0.6278 0.3102 23.8236 0.3658 0.7775 147.6823 7.2659 0.2150 75.5879 4.8338 16.0892 7.6606 1.4943 7.8775 1.1935 13.5662 1.6695 0.3109 0.3451 8.3104 1.7429 1.0742 24.7108 1.8457 92.5825 36.1602 0.8915 0.3593 18.0091 4.6939 1.3473 9.7400 20.7569 6.9294 0.0231 12.8349 12.3118 0.3880 5.2587 39.7834 297.3221 191.2733 15.4288 2.0541 982.8986 24.9512 32.1371 0.0391 26.4027 47.2044 18.9844 56.4563 16.3338 21.6455 34.8961 64.9471 3.7554 38.2847 64.6668 389.2951 26.4002 41.2921 58.4933 35.1218 7.8749 16.8654 10.5473 3.3888 2.5813 7.9621 22.8188 3.7652 25.6320 89.8855 3.6273 135.5177 612.2535 132.6274 3.3883 0.0835 318.4795 246.2860 5.7535 7.5389 2.0474 0.6383 1.4073 0.0473 18.8750 1.8373 1.4045 1.9615 0.3251 24.6399 5.8974 52.3604 41.3599 58.2488 10.9471 4.3148 17.7254 6.0070 0.7727 23.7777 45.2192</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H20N2O4/c33-31(34)29-20-30(32(35)36)26(18-16-24-12-6-10-22-8-2-4-14-28(22)24)19-25(29)17-15-23-11-5-9-21-7-1-3-13-27(21)23/h1-20H">
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         </module>
      </module>
   </module>
</module>
