<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281453</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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="-4.45154"
                        y3="-2.47497"
                        z3="-1.39026"/>
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                        x3="-4.09119"
                        y3="-0.48139"
                        z3="2.72143"/>
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                        x3="4.09502"
                        y3="0.47861"
                        z3="-2.72113"/>
                  <atom elementType="O"
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                        x3="4.44735"
                        y3="2.48093"
                        z3="1.3870"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.65617"
                        y3="-0.86646"
                        z3="0.14704"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.65538"
                        y3="0.8675"
                        z3="-0.1515"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.31499"
                        y3="-1.53248"
                        z3="0.69519"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.31484"
                        y3="1.53377"
                        z3="-0.69658"/>
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                        y3="-0.75268"
                        z3="-0.03066"/>
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                        x3="0.17287"
                        y3="0.75364"
                        z3="0.02386"/>
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                        x3="-2.22483"
                        y3="-2.00937"
                        z3="-0.62102"/>
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                        x3="-2.03349"
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                        x3="2.03516"
                        y3="0.97658"
                        z3="-1.58836"/>
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                        x3="-3.74525"
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                        z3="-1.73935"/>
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                        x3="3.74279"
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                        z3="0.4992"/>
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                        y3="1.09628"
                        z3="-1.67671"/>
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                        x3="6.96978"
                        y3="-2.14241"
                        z3="-0.48913"/>
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                        x3="-7.31379"
                        y3="2.21675"
                        z3="-0.8545"/>
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                        x3="7.31369"
                        y3="-2.21041"
                        z3="0.86516"/>
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                        x3="0.41552"
                        y3="-1.30903"
                        z3="0.73074"/>
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                        y3="-1.17249"
                        z3="-1.01416"/>
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                        z3="1.00684"/>
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                        x3="-1.64793"
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                        z3="-2.10698"/>
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                        z3="-2.13772"/>
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                        y3="1.88282"
                        z3="1.6940"/>
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                        z3="0.31393"/>
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                        z3="0.2541"/>
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                        z3="1.86793"/>
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                        z3="-1.86646"/>
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                        z3="-0.2539"/>
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                        z3="2.08681"/>
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                        y3="0.97698"
                        z3="1.79215"/>
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                        id="a51"
                        x3="-6.51572"
                        y3="-0.96918"
                        z3="-1.78903"/>
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                        id="a52"
                        x3="6.18712"
                        y3="-0.90066"
                        z3="-2.0803"/>
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                        id="a53"
                        x3="-7.08501"
                        y3="3.01962"
                        z3="1.13765"/>
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                        id="a54"
                        x3="7.4122"
                        y3="-1.14309"
                        z3="2.74053"/>
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                        id="a55"
                        x3="-7.41529"
                        y3="1.15332"
                        z3="-2.73192"/>
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                        id="a56"
                        x3="7.0879"
                        y3="-3.01749"
                        z3="-1.12564"/>
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                        id="a57"
                        x3="-7.7043"
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                        z3="-1.26853"/>
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                        id="a58"
                        x3="7.70416"
                        y3="-3.13684"
                        z3="1.28159"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C24H26N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.28119999999967</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/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,23,25,24,26,9,10,19,20,11,12,13,14,21,22,15,16,17,18,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:58O1O1O1O1NNNNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s1s7s11;s2s7s12;s3s8s13;s4s8s14;s7;s8;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-3520.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=000281453.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281453</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 16 17 18 9 11 12 10 13 14 15 16 19 17 18 20 10 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 21 45 46 22 47 48 23 25 24 26 27 49 28 50 29 51 30 52 31 53 32 54 31 55 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2117 1.2116 1.2116 1.2117 1.4972 1.4898 1.4902 1.4972 1.4902 1.4898 1.4256 1.4254 1.4989 1.4254 1.4256 1.4989 1.5467 1.1121 1.1118 1.1121 1.1118 1.524 1.1142 1.119 1.5231 1.118 1.1147 1.5231 1.1147 1.118 1.5239 1.119 1.1142 1.5087 1.1166 1.1165 1.5087 1.1165 1.1166 1.402 1.402 1.402 1.402 1.3973 1.092 1.3973 1.092 1.3973 1.092 1.3973 1.092 1.3989 1.0885 1.3989 1.0886 1.3989 1.0886 1.3989 1.0885 1.0882 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">9 9 11 10 10 13 15 15 16 17 17 18 5 5 5 10 10 33 6 6 6 9 9 35 5 5 5 15 15 37 5 5 5 16 16 39 6 6 6 17 17 41 6 6 6 18 18 43 1 1 7 2 2 7 3 3 8 4 4 8 7 7 7 21 21 45 8 8 8 22 22 47 19 19 23 20 20 24 21 21 27 22 22 28 21 21 29 22 22 30 23 23 31 24 24 32 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">11 12 12 13 14 14 16 19 19 18 20 20 10 33 34 33 34 34 9 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 7 11 11 7 12 12 8 13 13 8 14 14 21 45 46 45 46 46 22 47 48 47 48 48 23 25 25 24 26 26 27 49 49 28 50 50 29 51 51 30 52 52 31 53 53 32 54 54 31 55 55 32 56 56 29 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">112.0242 111.7684 110.0535 111.7681 112.019 110.0515 123.3934 117.981 118.0196 123.3929 118.0206 117.9808 106.9669 113.9218 110.311 110.1352 109.7302 105.7697 106.9759 113.9247 110.3007 110.1373 109.7262 105.7694 110.531 114.9096 108.4457 108.6259 107.5976 106.4208 110.3026 108.6212 114.848 107.9803 108.689 106.1233 110.3055 114.8472 108.6207 108.6891 107.9774 106.1242 110.5314 108.4466 114.9085 107.5977 108.627 106.4195 120.5408 122.3508 117.0167 120.6434 122.5584 116.6963 120.6438 122.5552 116.6974 120.5392 122.3527 117.0148 110.7648 108.272 108.2687 111.0833 111.086 107.2292 110.7645 108.2697 108.2714 111.0856 111.0836 107.2293 119.9719 119.9716 120.0563 119.9718 119.9716 120.0564 119.8425 119.815 120.3388 119.8419 119.8208 120.3335 119.8421 119.8202 120.334 119.8426 119.8144 120.3393 120.1274 119.8503 120.0223 120.1278 119.8477 120.0244 120.1278 119.8478 120.0244 120.1273 119.8503 120.0223 119.9939 120.0047 120.0011 119.994 120.0011 120.0047</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 16 16 19 19 15 15 19 19 15 15 15 16 16 16 18 18 20 20 17 17 20 20 17 17 17 18 18 18 5 5 5 33 33 33 34 34 34 5 5 37 37 38 38 5 5 39 39 40 40 6 6 41 41 42 42 6 6 43 43 44 44 7 7 45 45 46 46 8 8 47 47 48 48 19 19 25 25 19 19 23 23 20 20 26 26 20 20 24 24 21 21 49 49 22 22 50 50 21 21 51 51 22 22 52 52 23 23 53 53 24 24 54 54 25 25 55 55 26 26 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">10 33 34 10 33 34 15 37 38 15 37 38 16 39 40 16 39 40 9 35 36 9 35 36 17 41 42 17 41 42 18 43 44 18 43 44 1 11 1 11 2 12 2 12 21 45 46 21 45 46 3 13 3 13 4 14 4 14 22 47 48 22 47 48 6 35 36 6 35 36 6 35 36 1 7 1 7 1 7 2 7 2 7 2 7 3 8 3 8 3 8 4 8 4 8 4 8 23 25 23 25 23 25 24 26 24 26 24 26 27 49 27 49 29 51 29 51 28 50 28 50 30 52 30 52 31 53 31 53 32 54 32 54 31 55 31 55 32 56 32 56 29 57 29 57 30 58 30 58 27 57 27 57 28 58 28 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">146.7431 -91.3148 27.4496 -89.2129 32.7292 151.4937 -174.9209 61.7159 -57.1956 60.0824 -63.2808 177.8076 173.6854 55.5226 -63.096 -61.1715 -179.3343 62.0471 89.1081 -32.845 -151.6037 -146.8548 91.1921 -27.5666 -173.7005 63.079 -55.5399 61.1649 -62.0556 179.3255 174.9235 57.1974 -61.7124 -60.0856 -177.8117 63.2785 -177.3881 6.0118 -6.503 176.897 176.4942 -7.0827 5.6123 -177.9645 -85.5738 36.4541 152.397 85.8095 -152.1625 -36.2197 -176.5149 7.0916 -5.631 177.9755 177.4009 -6.0307 6.5136 -176.918 -85.8 36.2291 152.1723 85.5853 -152.3857 -36.4425 179.9061 -55.7917 60.2476 55.6147 179.9169 -64.0438 -60.4262 63.876 179.9153 151.4257 -32.0407 -81.6446 94.889 33.1812 -150.2852 -149.5432 34.1081 -30.9877 152.6636 83.7205 -92.6283 149.5758 -34.1056 -83.6867 92.6319 31.0211 -152.6603 -151.4417 32.0571 -33.1959 150.3029 81.6289 -94.8723 -90.0043 89.8311 149.6282 -30.5365 30.3609 -149.8037 -89.8542 89.9811 149.7799 -30.3849 30.5126 -149.6521 -179.0807 1.6222 1.0841 -178.213 179.0889 -1.6115 -1.0759 178.2237 -179.089 1.6124 1.0759 -178.2227 179.0808 -1.6216 -1.084 178.2135 -0.3459 179.7287 178.9475 -0.9779 -0.3295 179.7558 178.9654 -0.9492 0.3294 -179.7556 -178.9665 0.9485 0.3458 -179.7289 -178.948 0.9773 -0.3996 179.7663 179.5257 -0.3084 -0.4078 179.7582 179.5068 -0.3272 0.4078 -179.758 -179.507 0.3272 0.3996 -179.7664 -179.5256 0.3084</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 153378 LenC2= 21192 LenP2D= 63311.</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= 372 RedAO= T EigKep= 9.65D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 9 out of a maximum of 336</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                            dictRef=""
                            size="168">0.00174 0.00230 0.00384 0.00406 0.00483 0.00559 0.00641 0.00651 0.00665 0.00707 0.00718 0.00867 0.00869 0.00879 0.01020 0.01188 0.01246 0.01494 0.01502 0.01775 0.01941 0.02069 0.02077 0.02090 0.02095 0.02095 0.02099 0.02103 0.02106 0.02107 0.02107 0.02109 0.02111 0.02114 0.02114 0.02116 0.02117 0.02884 0.03012 0.04041 0.04054 0.04055 0.04522 0.04929 0.04979 0.05015 0.05389 0.05441 0.06040 0.06273 0.06405 0.06518 0.06523 0.06612 0.06743 0.09006 0.09076 0.09473 0.09567 0.09767 0.09850 0.09892 0.09943 0.09963 0.10076 0.11210 0.11684 0.12584 0.12689 0.13176 0.13333 0.15407 0.15937 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16022 0.18038 0.18121 0.20974 0.21242 0.21896 0.21924 0.22000 0.22000 0.22014 0.22051 0.22110 0.22481 0.23479 0.23552 0.24463 0.24856 0.24895 0.24976 0.24986 0.24992 0.24994 0.25000 0.25890 0.26086 0.28088 0.29086 0.29104 0.29781 0.30028 0.30162 0.31480 0.31665 0.31673 0.31734 0.31769 0.31852 0.31914 0.31921 0.32048 0.32083 0.32112 0.32136 0.32151 0.32155 0.32174 0.32272 0.32334 0.32382 0.32412 0.32423 0.32460 0.32495 0.32675 0.33011 0.34202 0.34581 0.34586 0.34597 0.34653 0.34980 0.34983 0.34985 0.35002 0.35023 0.35087 0.39028 0.39881 0.41128 0.41221 0.41663 0.41704 0.41705 0.41735 0.45423 0.45426 0.45557 0.45850 0.45861 0.45868 0.46069 0.48190 0.88034 0.99152 0.99174 0.99191</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.06609869D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00155646 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="326">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="326">2.38020 2.38047 2.38047 2.38019 2.80145 2.78410 2.78362 2.80144 2.78364 2.78411 2.67666 2.67563 2.83868 2.67561 2.67668 2.83866 2.92105 2.10960 2.08916 2.10962 2.08917 2.88538 2.12196 2.08322 2.88627 2.08110 2.12246 2.88627 2.12246 2.08110 2.88537 2.08323 2.12195 2.88016 2.08200 2.08187 2.88017 2.08187 2.08201 2.68021 2.68020 2.68020 2.68021 2.66994 2.07158 2.66981 2.07155 2.66981 2.07155 2.66994 2.07158 2.67308 2.07083 2.67335 2.07085 2.67335 2.07085 2.67308 2.07084 2.07112 2.07112 1.98180 1.98916 1.92739 1.98923 1.98167 1.92735 2.15616 2.06320 2.06343 2.15613 2.06346 2.06319 1.94698 1.96759 1.87233 1.89693 1.91024 1.86746 1.94712 1.96763 1.87230 1.89699 1.91008 1.86739 1.95915 1.97420 1.92193 1.87268 1.86094 1.86913 1.95874 1.93462 1.96537 1.85421 1.87846 1.86644 1.95874 1.96537 1.93461 1.87845 1.85416 1.86648 1.95914 1.92194 1.97418 1.86096 1.87270 1.86912 2.11911 2.12556 2.03805 2.11910 2.12542 2.03823 2.11911 2.12539 2.03824 2.11910 2.12558 2.03805 1.96503 1.85137 1.85232 1.93512 1.93546 1.92108 1.96501 1.85232 1.85137 1.93545 1.93514 1.92109 2.10072 2.10038 2.08206 2.10039 2.10071 2.08207 2.10035 2.08147 2.10133 2.10033 2.08136 2.10147 2.10033 2.08134 2.10149 2.10035 2.08147 2.10134 2.09672 2.09199 2.09447 2.09673 2.09205 2.09439 2.09673 2.09205 2.09439 2.09672 2.09199 2.09447 2.09017 2.09654 2.09647 2.09017 2.09647 2.09654 2.72719 -1.41596 0.63538 -1.32850 0.81154 2.86287 -3.02591 1.13506 -0.95552 0.99812 -1.12409 3.06851 3.02964 0.95951 -1.13058 -0.99834 -3.06847 1.12463 1.32678 -0.81348 -2.86473 -2.72902 1.41391 -0.63734 -3.02979 1.13043 -0.95972 0.99834 -1.12463 3.06841 3.02587 0.95547 -1.13509 -0.99819 -3.06860 1.12403 3.05498 -0.05462 -0.05568 3.11790 -3.05606 0.05422 0.05459 -3.11831 -1.59063 0.52880 2.57208 1.58023 -2.58354 -0.54025 3.05581 -0.05452 -0.05470 3.11816 -3.05476 0.05485 0.05576 -3.11783 -1.58040 0.54005 2.58335 1.59059 -2.57215 -0.52884 3.13978 -0.96320 1.07054 0.95976 3.13997 -1.10948 -1.07410 1.10611 3.13984 2.69960 -0.47412 -1.40431 1.70516 0.59361 -2.58010 -2.69810 0.47492 -0.58115 2.59187 1.41315 -1.69702 2.69823 -0.47475 -1.41302 1.69719 0.58131 -2.59167 -2.69962 0.47409 -0.59362 2.58009 1.40430 -1.70517 -1.58433 1.56489 2.62784 -0.50614 0.48815 -2.64583 -1.56497 1.58423 2.64577 -0.48822 0.50606 -2.62792 -3.13756 0.01223 -0.00350 -3.13690 3.13799 -0.01066 0.00393 3.13847 -3.13801 0.01060 -0.00394 -3.13851 3.13758 -0.01219 0.00351 3.13693 0.00172 3.13882 3.13502 -0.01107 0.00259 3.13923 3.13707 -0.00947 -0.00258 -3.13923 -3.13704 0.00949 -0.00172 -3.13881 -3.13504 0.01105 -0.00033 3.13778 -3.13742 0.00069 -0.00075 3.13735 -3.13739 0.00071 0.00076 -3.13735 3.13740 -0.00071 0.00032 -3.13778 3.13740 -0.00069</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">0.000274 0.000036 0.006087 0.001556</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">-9.273127e-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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 16 17 18 9 11 12 10 13 14 15 16 19 17 18 20 10 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 21 45 46 22 47 48 23 25 24 26 27 49 28 50 29 51 30 52 31 53 32 54 31 55 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2594 1.2596 1.2596 1.2594 1.4824 1.4732 1.4729 1.4823 1.4729 1.4733 1.4165 1.416 1.5021 1.4159 1.4165 1.5021 1.5458 1.1163 1.1056 1.1163 1.1056 1.5269 1.1228 1.1024 1.5274 1.1013 1.1231 1.5274 1.1231 1.1013 1.5269 1.1024 1.1228 1.5241 1.1017 1.1017 1.5241 1.1017 1.1017 1.4183 1.4183 1.4183 1.4183 1.4129 1.0962 1.4128 1.0962 1.4128 1.0962 1.4129 1.0962 1.4146 1.0958 1.4147 1.0959 1.4147 1.0959 1.4146 1.0958 1.096 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">9 9 11 10 10 13 15 15 16 17 17 18 5 5 5 10 10 33 6 6 6 9 9 35 5 5 5 15 15 37 5 5 5 16 16 39 6 6 6 17 17 41 6 6 6 18 18 43 1 1 7 2 2 7 3 3 8 4 4 8 7 7 7 21 21 45 8 8 8 22 22 47 19 19 23 20 20 24 21 21 27 22 22 28 21 21 29 22 22 30 23 23 31 24 24 32 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">11 12 12 13 14 14 16 19 19 18 20 20 10 33 34 33 34 34 9 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 7 11 11 7 12 12 8 13 13 8 14 14 21 45 46 45 46 46 22 47 48 47 48 48 23 25 25 24 26 26 27 49 49 28 50 50 29 51 51 30 52 52 31 53 53 32 54 54 31 55 55 32 56 56 29 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">113.5592 113.9791 110.4358 113.9832 113.5515 110.4335 123.5433 118.2091 118.2249 123.542 118.2265 118.2087 111.5557 112.7476 107.2796 108.675 109.4445 106.9943 111.5636 112.75 107.2773 108.6785 109.4356 106.9907 112.2546 113.1301 110.1153 107.3082 106.6087 107.0773 112.2277 110.8385 112.6169 106.237 107.6351 106.9291 112.2275 112.617 110.8385 107.6352 106.2343 106.9318 112.2547 110.1156 113.129 106.6099 107.3089 107.0764 121.4188 121.7891 116.7631 121.416 121.7828 116.7776 121.4167 121.7815 116.778 121.4183 121.7897 116.7633 112.5739 106.0682 106.1495 110.8777 110.9116 110.0499 112.5731 106.1494 106.0684 110.9108 110.8786 110.0506 120.3651 120.3381 119.2955 120.3386 120.3644 119.2957 120.3393 119.2618 120.3972 120.3398 119.2571 120.402 120.3398 119.256 120.403 120.3392 119.2615 120.3976 120.1334 119.8624 120.0037 120.1329 119.8672 119.9993 120.1331 119.867 119.9993 120.1333 119.8626 120.0036 119.7585 120.1232 120.1181 119.7587 120.1179 120.123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 16 16 19 19 15 15 19 19 15 15 15 16 16 16 18 18 20 20 17 17 20 20 17 17 17 18 18 18 5 5 5 33 33 33 34 34 34 5 5 37 37 38 38 5 5 39 39 40 40 6 6 41 41 42 42 6 6 43 43 44 44 7 7 45 45 46 46 8 8 47 47 48 48 19 19 25 25 19 19 23 23 20 20 26 26 20 20 24 24 21 21 49 49 22 22 50 50 21 21 51 51 22 22 52 52 23 23 53 53 24 24 54 54 25 25 55 55 26 26 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">10 33 34 10 33 34 15 37 38 15 37 38 16 39 40 16 39 40 9 35 36 9 35 36 17 41 42 17 41 42 18 43 44 18 43 44 1 11 1 11 2 12 2 12 21 45 46 21 45 46 3 13 3 13 4 14 4 14 22 47 48 22 47 48 6 35 36 6 35 36 6 35 36 1 7 1 7 1 7 2 7 2 7 2 7 3 8 3 8 3 8 4 8 4 8 4 8 23 25 23 25 23 25 24 26 24 26 24 26 27 49 27 49 29 51 29 51 28 50 28 50 30 52 30 52 31 53 31 53 32 54 32 54 31 55 31 55 32 56 32 56 29 57 29 57 30 58 30 58 27 57 27 57 28 58 28</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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>
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                                 id="a1"
                                 x3="-4.451539"
                                 y3="-2.47497"
                                 z3="-1.390255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.091185"
                                 y3="-0.481388"
                                 z3="2.721426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.095019"
                                 y3="0.478613"
                                 z3="-2.721129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.447347"
                                 y3="2.480926"
                                 z3="1.386998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.656174"
                                 y3="-0.866455"
                                 z3="0.147039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.655382"
                                 y3="0.867498"
                                 z3="-0.151497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.314985"
                                 y3="-1.53248"
                                 z3="0.695194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.314838"
                                 y3="1.533765"
                                 z3="-0.696582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.173943"
                                 y3="-0.752678"
                                 z3="-0.030656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.172869"
                                 y3="0.753636"
                                 z3="0.023858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.22483"
                                 y3="-2.009367"
                                 z3="-0.621023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.033486"
                                 y3="-0.978523"
                                 z3="1.584314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.03516"
                                 y3="0.976582"
                                 z3="-1.588361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.222198"
                                 y3="2.012387"
                                 z3="0.615007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.745247"
                                 y3="-2.019038"
                                 z3="-0.517666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.548235"
                                 y3="-0.935351"
                                 z3="1.737984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.550198"
                                 y3="0.93394"
                                 z3="-1.739348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.742785"
                                 y3="2.022482"
                                 z3="0.514333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.809172"
                                 y3="-1.465806"
                                 z3="0.793157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.809229"
                                 y3="1.46795"
                                 z3="-0.791977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.32603"
                                 y3="-0.17236"
                                 z3="0.213448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.326033"
                                 y3="0.175975"
                                 z3="-0.208949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.471082"
                                 y3="0.954694"
                                 z3="1.034624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.655894"
                                 y3="0.104084"
                                 z3="1.15181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.657605"
                                 y3="-0.097505"
                                 z3="-1.146736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.472746"
                                 y3="-0.95268"
                                 z3="-1.027628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.968177"
                                 y3="2.145787"
                                 z3="0.499199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.152311"
                                 y3="-1.088348"
                                 z3="1.684869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.154067"
                                 y3="1.096278"
                                 z3="-1.676714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.969784"
                                 y3="-2.142407"
                                 z3="-0.489128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.313788"
                                 y3="2.216749"
                                 z3="-0.854501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.313688"
                                 y3="-2.210412"
                                 z3="0.865159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.415524"
                                 y3="-1.309029"
                                 z3="0.730739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.130176"
                                 y3="-1.172486"
                                 z3="-1.014165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.415464"
                                 y3="1.309794"
                                 z3="-0.738523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.132677"
                                 y3="1.173726"
                                 z3="1.006836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.841481"
                                 y3="-3.012208"
                                 z3="-0.322884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.959935"
                                 y3="-1.877467"
                                 z3="-1.700184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.605702"
                                 y3="-0.10459"
                                 z3="2.134885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.647928"
                                 y3="-1.888263"
                                 z3="2.100233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.64996"
                                 y3="1.884938"
                                 z3="-2.106977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.608872"
                                 y3="0.101158"
                                 z3="-2.137718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.955438"
                                 y3="1.882824"
                                 z3="1.693996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.83893"
                                 y3="3.014383"
                                 z3="0.313928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.234969"
                                 y3="-2.34606"
                                 z3="0.254099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.094297"
                                 y3="-1.566576"
                                 z3="1.867926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.096057"
                                 y3="1.56686"
                                 z3="-1.866461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.233523"
                                 y3="2.349536"
                                 z3="-0.253902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.184121"
                                 y3="0.900377"
                                 z3="2.086811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.512705"
                                 y3="0.976982"
                                 z3="1.792145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.51572"
                                 y3="-0.969181"
                                 z3="-1.789031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.187115"
                                 y3="-0.900657"
                                 z3="-2.080298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.085009"
                                 y3="3.019623"
                                 z3="1.137652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.412204"
                                 y3="-1.143092"
                                 z3="2.740527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.415293"
                                 y3="1.153321"
                                 z3="-2.73192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.087902"
                                 y3="-3.017486"
                                 z3="-1.125639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.704303"
                                 y3="3.144233"
                                 z3="-1.26853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.704161"
                                 y3="-3.136839"
                                 z3="1.28159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H26N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.28119999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,23,25,24,26,9,10,19,20,11,12,13,14,21,22,15,16,17,18,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:58O1O1O1O1NNNNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s1s7s11;s2s7s12;s3s8s13;s4s8s14;s7;s8;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3036380 0.0439321 0.0428226</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.06027 -14.02686 -14.02685 -10.02895 -10.02895 -10.02821 -10.02821 -9.95651 -9.95651 -9.95535 -9.95534 -9.94475 -9.94467 -9.94401 -9.94401 -9.91170 -9.91170 -9.90198 -9.90198 -9.90114 -9.90114 -9.90105 -9.90105 -9.89858 -9.89858 -9.89853 -9.89852 -1.01342 -1.01341 -1.00103 -1.00102 -0.88903 -0.88470 -0.86371 -0.85644 -0.78386 -0.78358 -0.72814 -0.71203 -0.70032 -0.70030 -0.69686 -0.67691 -0.67691 -0.66448 -0.63713 -0.61773 -0.59542 -0.59489 -0.58993 -0.55563 -0.54695 -0.54685 -0.53541 -0.53538 -0.49609 -0.49164 -0.48527 -0.48354 -0.47030 -0.46545 -0.46110 -0.46078 -0.45088 -0.43379 -0.43160 -0.41674 -0.41391 -0.41240 -0.41097 -0.41028 -0.40928 -0.40772 -0.40313 -0.39161 -0.38587 -0.38552 -0.38395 -0.37885 -0.37827 -0.37377 -0.37370 -0.36693 -0.35847 -0.35400 -0.35201 -0.35141 -0.34809 -0.34808 -0.33336 -0.33241 -0.32544 -0.32528 -0.31941 -0.30783 -0.30769 -0.29608 -0.29608 -0.26024 -0.25536 -0.24492 -0.24313 -0.22811 -0.22790 -0.22558 -0.22533 -0.22325 -0.22242 -0.20059 -0.19875</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="257">-0.07489 -0.07449 -0.03942 -0.03923 -0.03380 -0.03380 -0.02432 -0.02254 0.04071 0.04105 0.06756 0.07862 0.08255 0.08746 0.09021 0.09107 0.09188 0.09711 0.09976 0.10325 0.10438 0.10644 0.10752 0.12240 0.12287 0.12636 0.12917 0.13092 0.13327 0.13535 0.13548 0.14043 0.14293 0.14645 0.15297 0.15569 0.15681 0.15947 0.16217 0.16311 0.16528 0.16746 0.17545 0.17790 0.18066 0.18635 0.19340 0.19362 0.19508 0.20292 0.20998 0.21470 0.22194 0.22412 0.22430 0.23288 0.23436 0.23441 0.24131 0.24549 0.25066 0.26764 0.27119 0.27758 0.27831 0.28036 0.28135 0.28536 0.28568 0.29243 0.29654 0.30403 0.30597 0.30940 0.31321 0.31658 0.32287 0.32645 0.32915 0.33012 0.33016 0.34466 0.34501 0.34613 0.34949 0.35376 0.35945 0.36099 0.36325 0.36793 0.37009 0.37447 0.37467 0.37868 0.38195 0.38837 0.38863 0.39590 0.39841 0.40320 0.40734 0.40816 0.41080 0.41184 0.42096 0.42363 0.42447 0.43648 0.44078 0.45235 0.46215 0.46428 0.47054 0.47269 0.47738 0.48434 0.49486 0.49628 0.49665 0.50253 0.50598 0.50621 0.52618 0.53190 0.53917 0.54159 0.55008 0.55522 0.55967 0.58748 0.59101 0.60071 0.61122 0.61269 0.61559 0.62379 0.64213 0.64642 0.64909 0.65944 0.66406 0.67454 0.67604 0.67679 0.67838 0.68775 0.69706 0.70918 0.71625 0.75137 0.76485 0.76571 0.76781 0.77169 0.77781 0.78707 0.79150 0.80227 0.80686 0.80732 0.81515 0.81847 0.82515 0.85437 0.85504 0.86055 0.87172 0.87507 0.90236 0.90997 0.92093 0.92099 0.93787 0.94068 0.94431 0.95096 0.96869 0.97293 0.97738 0.97839 0.98532 0.98677 1.00375 1.01698 1.01796 1.03342 1.03481 1.05547 1.06103 1.06631 1.08268 1.08431 1.11763 1.11994 1.12287 1.12638 1.13149 1.13800 1.14036 1.17128 1.17654 1.19767 1.20323 1.20359 1.21926 1.24814 1.27693 1.27804 1.29680 1.30613 1.34298 1.34379 1.40168 1.41999 1.42667 1.45812 1.45827 1.50275 1.50829 1.54263 1.55691 1.68001 1.68734 1.70426 1.70737 22.31666 22.32048 22.37996 22.39504 22.43422 22.44511 22.52312 22.53447 22.53512 22.56180 22.56204 22.57015 22.58417 22.61220 22.61243 22.62231 22.62365 22.63903 22.67192 22.67262 22.69362 22.69368 22.79920 22.79922 31.46338 31.47329 31.51896 31.52270 41.54008 41.54338 41.54563 41.54565</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.0908 18.2545 -0.1637 -11.0462 4.0558 -9.7427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1186 -0.7941 -0.2036 -0.1065 -0.1893 0.1107 0.1145 -0.1554 -0.1257 -0.0779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-29764.2662 -2656.0212 -2070.0957 -678.8802 430.4356 -367.9333 13.3309 414.3159 73.6698 -4847.2635 -5074.9637 -779.1536 -252.7803 -105.1076 -172.3019</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.54512"
                                 y3="-2.562502"
                                 z3="-1.395875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.134461"
                                 y3="-0.466583"
                                 z3="2.752005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.139158"
                                 y3="0.463794"
                                 z3="-2.752438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.541602"
                                 y3="2.56842"
                                 z3="1.391811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.696839"
                                 y3="-0.864786"
                                 z3="0.08879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.696472"
                                 y3="0.866935"
                                 z3="-0.094566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.376533"
                                 y3="-1.430091"
                                 z3="0.639254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.377093"
                                 y3="1.431519"
                                 z3="-0.641146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.238313"
                                 y3="-0.722469"
                                 z3="-0.134411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.23756"
                                 y3="0.724966"
                                 z3="0.126289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.297136"
                                 y3="-1.993761"
                                 z3="-0.642995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.083526"
                                 y3="-0.908869"
                                 z3="1.509378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.085832"
                                 y3="0.908092"
                                 z3="-1.51452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.295151"
                                 y3="1.997628"
                                 z3="0.635905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.819191"
                                 y3="-2.016569"
                                 z3="-0.523436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.599427"
                                 y3="-0.897274"
                                 z3="1.6962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.602083"
                                 y3="0.896402"
                                 z3="-1.698453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.817422"
                                 y3="2.020512"
                                 z3="0.519163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.872309"
                                 y3="-1.406657"
                                 z3="0.775471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.873127"
                                 y3="1.408005"
                                 z3="-0.774414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.492154"
                                 y3="-0.137596"
                                 z3="0.202611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.492033"
                                 y3="0.140336"
                                 z3="-0.197458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.691178"
                                 y3="0.998723"
                                 z3="1.02773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.881663"
                                 y3="0.08949"
                                 z3="1.16533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.884328"
                                 y3="-0.083568"
                                 z3="-1.159326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.692706"
                                 y3="-0.99786"
                                 z3="-1.019582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.270109"
                                 y3="2.173327"
                                 z3="0.497246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.459156"
                                 y3="-1.084233"
                                 z3="1.699162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.462715"
                                 y3="1.091433"
                                 z3="-1.689363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.270745"
                                 y3="-2.171185"
                                 z3="-0.485306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.657438"
                                 y3="2.22258"
                                 z3="-0.862357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.655525"
                                 y3="-2.217265"
                                 z3="0.875133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.364971"
                                 y3="-1.416541"
                                 z3="0.49846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.039632"
                                 y3="-0.991015"
                                 z3="-1.188293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.364597"
                                 y3="1.418952"
                                 z3="-0.507764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.037239"
                                 y3="0.993956"
                                 z3="1.17975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.919933"
                                 y3="-2.993502"
                                 z3="-0.298031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.066663"
                                 y3="-1.914177"
                                 z3="-1.718126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.700216"
                                 y3="-0.027605"
                                 z3="2.047275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.68245"
                                 y3="-1.814816"
                                 z3="2.038255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.685578"
                                 y3="1.812839"
                                 z3="-2.04607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.703763"
                                 y3="0.025587"
                                 z3="-2.051259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.062648"
                                 y3="1.920342"
                                 z3="1.71077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.918371"
                                 y3="2.996526"
                                 z3="0.288054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.240948"
                                 y3="-2.298317"
                                 z3="0.243635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.083296"
                                 y3="-1.495507"
                                 z3="1.853107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.086185"
                                 y3="1.494404"
                                 z3="-1.851843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.240607"
                                 y3="2.300938"
                                 z3="-0.24391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.383776"
                                 y3="0.957889"
                                 z3="2.079184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.723661"
                                 y3="0.968588"
                                 z3="1.800886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.727557"
                                 y3="-0.961207"
                                 z3="-1.797196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.387286"
                                 y3="-0.959466"
                                 z3="-2.071706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.422674"
                                 y3="3.045858"
                                 z3="1.142449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.75943"
                                 y3="-1.114248"
                                 z3="2.752645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.764953"
                                 y3="1.123905"
                                 z3="-2.742212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.424605"
                                 y3="-3.045187"
                                 z3="-1.128207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.109828"
                                 y3="3.132588"
                                 z3="-1.272784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.107228"
                                 y3="-3.12628"
                                 z3="1.288504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H26N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.28119999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,23,25,24,26,9,10,19,20,11,12,13,14,21,22,15,16,17,18,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:58O1O1O1O1NNNNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s1s7s11;s2s7s12;s3s8s13;s4s8s14;s7;s8;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3043084 0.0414591 0.0405075</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= 340 340 340 340 341 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 153378 LenC2= 20860 LenP2D= 62131.</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= 372 RedAO= T EigKep= 1.05D-03 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 334 334 335 338 339 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.57014339060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.22726227791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.342881112682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.03186943897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.804607161055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.15760189199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125732453018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.17678479047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019182898484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18374075678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006955966305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18395535730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214600520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18398947427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034116971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399230813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002833858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399595308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003644951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399405262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001900456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399821028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004157657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399830352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399830586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399830614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18399830621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1448.18399831</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442257677745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.348274573495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.471765869910e+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=      438282 IEndB=      438282 NGot=   939524096 MDV=   939241211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241211 LenY=   939102386</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">-7.00619418e-05 -8.51249465e-04 -2.17733384e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039102401 -0.026686319 -0.052730721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029118513 0.027382030 0.058320155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029229812 -0.027487874 -0.058214730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038998179 0.026813534 0.052747158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007180740 -0.021777167 0.002697153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007197058 0.021759911 -0.002757875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007989971 0.001700754 -0.001171609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007983882 -0.001734802 0.001176997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009371831 0.010294467 -0.003027553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009400291 -0.010294042 0.003079830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665690 0.013300254 -0.007656416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005097950 0.015060342 -0.006072872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005090936 -0.015071033 0.006106572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680524 -0.013300097 0.007693336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031021649 0.017052697 0.047507263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022316593 -0.028192102 -0.047267510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022419829 0.028318630 0.047149371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030934173 -0.017130424 -0.047547176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005008936 -0.013381158 0.006960937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005011617 0.013370372 -0.006973522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231554 -0.009074795 0.004264067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229305 0.009066743 -0.004280055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887373 0.001479404 0.009217461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374580 0.006361023 0.006925509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000391013 -0.006350789 -0.006942837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000875905 -0.001498001 -0.009220047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480003 0.008300821 0.005719791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001779778 -0.000719331 0.009965364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792158 0.000742307 -0.009958333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492392 -0.008313300 -0.005702156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768800 0.008981868 -0.003962437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003769697 -0.008971968 0.003985274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001506089 0.001332999 0.001649212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212454 0.002233778 0.002329696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494189 -0.001312214 -0.001660556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004207936 -0.002257864 -0.002336074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182264 -0.002029842 0.003912658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638551 -0.001342316 0.008830883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006492118 -0.006830105 -0.003266819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001265425 -0.004491694 -0.001905993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265032 0.004497599 0.001894215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006484651 0.006845093 0.003259449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004651317 0.001322930 -0.008826989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170301 0.002020924 -0.003919352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007339147 0.006601645 0.001880543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006461529 0.002132677 -0.007292296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006475280 -0.002123016 0.007281225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007332043 -0.006612994 -0.001881743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033639 -0.001065107 0.002310995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193902 0.002441979 0.000509972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195832 -0.002436666 -0.000510992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028659 0.001058944 -0.002311793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713529 0.004112210 0.002844872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373280 -0.000387387 0.004812740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001379420 0.000397509 -0.004810726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719597 -0.004117454 -0.002835429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002023977 0.004605941 -0.002045455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023812 -0.004599524 0.002057366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058320155</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015092891</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">-1448.20847242098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849951117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027090189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849931701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000194159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849963586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849970721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849971429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849971479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849971476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849971485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1448.20849971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.441227878832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.260084541082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.428050202415e+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=      438282 IEndB=      438282 NGot=   939524096 MDV=   939241211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241211 LenY=   939102386</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="372">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  </module>
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                  <module cmlx:templateRef="l601.mullik">
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                        y3="3.13258782"
                        z3="-1.27278449"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.10722783"
                        y3="-3.12628021"
                        z3="1.28850433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.28119999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,23,25,24,26,9,10,19,20,11,12,13,14,21,22,15,16,17,18,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:58O1O1O1O1NNNNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s1s7s11;s2s7s12;s3s8s13;s4s8s14;s7;s8;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281453</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H26N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.54512"
                        y3="-2.5625"
                        z3="-1.39588"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.13446"
                        y3="-0.46658"
                        z3="2.75201"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.13916"
                        y3="0.46379"
                        z3="-2.75244"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.5416"
                        y3="2.56842"
                        z3="1.39181"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.69684"
                        y3="-0.86479"
                        z3="0.08879"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.69647"
                        y3="0.86694"
                        z3="-0.09457"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.37653"
                        y3="-1.43009"
                        z3="0.63925"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.37709"
                        y3="1.43152"
                        z3="-0.64115"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23831"
                        y3="-0.72247"
                        z3="-0.13441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.23756"
                        y3="0.72497"
                        z3="0.12629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29714"
                        y3="-1.99376"
                        z3="-0.6430"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08353"
                        y3="-0.90887"
                        z3="1.50938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.08583"
                        y3="0.90809"
                        z3="-1.51452"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29515"
                        y3="1.99763"
                        z3="0.63591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.81919"
                        y3="-2.01657"
                        z3="-0.52344"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.59943"
                        y3="-0.89727"
                        z3="1.6962"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60208"
                        y3="0.8964"
                        z3="-1.69845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.81742"
                        y3="2.02051"
                        z3="0.51916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.87231"
                        y3="-1.40666"
                        z3="0.77547"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.87313"
                        y3="1.40801"
                        z3="-0.77441"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.49215"
                        y3="-0.1376"
                        z3="0.20261"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.49203"
                        y3="0.14034"
                        z3="-0.19746"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.69118"
                        y3="0.99872"
                        z3="1.02773"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.88166"
                        y3="0.08949"
                        z3="1.16533"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.88433"
                        y3="-0.08357"
                        z3="-1.15933"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.69271"
                        y3="-0.99786"
                        z3="-1.01958"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.27011"
                        y3="2.17333"
                        z3="0.49725"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.45916"
                        y3="-1.08423"
                        z3="1.69916"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.46272"
                        y3="1.09143"
                        z3="-1.68936"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.27074"
                        y3="-2.17118"
                        z3="-0.48531"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.65744"
                        y3="2.22258"
                        z3="-0.86236"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.65552"
                        y3="-2.21727"
                        z3="0.87513"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.36497"
                        y3="-1.41654"
                        z3="0.49846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.03963"
                        y3="-0.99102"
                        z3="-1.18829"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.3646"
                        y3="1.41895"
                        z3="-0.50776"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.03724"
                        y3="0.99396"
                        z3="1.17975"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.91993"
                        y3="-2.9935"
                        z3="-0.29803"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.06666"
                        y3="-1.91418"
                        z3="-1.71813"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.70022"
                        y3="-0.02761"
                        z3="2.04727"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.68245"
                        y3="-1.81482"
                        z3="2.03825"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.68558"
                        y3="1.81284"
                        z3="-2.04607"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.70376"
                        y3="0.02559"
                        z3="-2.05126"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.06265"
                        y3="1.92034"
                        z3="1.71077"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.91837"
                        y3="2.99653"
                        z3="0.28805"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.24095"
                        y3="-2.29832"
                        z3="0.24364"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.0833"
                        y3="-1.49551"
                        z3="1.85311"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.08619"
                        y3="1.4944"
                        z3="-1.85184"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.24061"
                        y3="2.30094"
                        z3="-0.24391"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.38378"
                        y3="0.95789"
                        z3="2.07918"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.72366"
                        y3="0.96859"
                        z3="1.80089"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.72756"
                        y3="-0.96121"
                        z3="-1.7972"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.38729"
                        y3="-0.95947"
                        z3="-2.07171"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.42267"
                        y3="3.04586"
                        z3="1.14245"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.75943"
                        y3="-1.11425"
                        z3="2.75265"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.76495"
                        y3="1.12391"
                        z3="-2.74221"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.42461"
                        y3="-3.04519"
                        z3="-1.12821"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.10983"
                        y3="3.13259"
                        z3="-1.27278"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.10723"
                        y3="-3.12628"
                        z3="1.2885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C24H26N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.28119999999967</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/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,23,25,24,26,9,10,19,20,11,12,13,14,21,22,15,16,17,18,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:58O1O1O1O1NNNNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s1s7s11;s2s7s12;s3s8s13;s4s8s14;s7;s8;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-4319.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=000281453-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281453</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000404 0.000098 0.065468 0.022744</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">-1.681259e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2942.5979581278</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H26N4O4</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="4.552754"
                                 y3="-2.330194"
                                 z3="1.738446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.159706"
                                 y3="-0.773942"
                                 z3="-2.642196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.164573"
                                 y3="0.76878"
                                 z3="2.64398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.549501"
                                 y3="2.334194"
                                 z3="-1.734093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.703837"
                                 y3="-0.855945"
                                 z3="0.032737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.703721"
                                 y3="0.856395"
                                 z3="-0.026235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.392026"
                                 y3="-1.463113"
                                 z3="-0.423697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.392799"
                                 y3="1.462352"
                                 z3="0.42643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.242541"
                                 y3="-0.699107"
                                 z3="0.22609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.24206"
                                 y3="0.700198"
                                 z3="-0.217302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.306686"
                                 y3="-1.879246"
                                 z3="0.904448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.102235"
                                 y3="-1.074376"
                                 z3="-1.368373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.104764"
                                 y3="1.07182"
                                 z3="1.374593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.304975"
                                 y3="1.881578"
                                 z3="-0.896847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.82978"
                                 y3="-1.904002"
                                 z3="0.799385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.619457"
                                 y3="-1.073479"
                                 z3="-1.544521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.622312"
                                 y3="1.070464"
                                 z3="1.547885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.828263"
                                 y3="1.906054"
                                 z3="-0.79459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.888629"
                                 y3="-1.444301"
                                 z3="-0.551267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.889636"
                                 y3="1.443089"
                                 z3="0.551081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.494326"
                                 y3="-0.108286"
                                 z3="-0.137639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.494372"
                                 y3="0.107951"
                                 z3="0.133222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.691445"
                                 y3="0.917356"
                                 z3="-1.09725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.872658"
                                 y3="-0.116502"
                                 z3="-1.215151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.875139"
                                 y3="0.119238"
                                 z3="1.209509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.693101"
                                 y3="-0.919943"
                                 z3="1.090086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.257278"
                                 y3="2.154007"
                                 z3="-0.714112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.437034"
                                 y3="-1.352686"
                                 z3="-1.601711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.44043"
                                 y3="1.356222"
                                 z3="1.59215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.258022"
                                 y3="-2.155793"
                                 z3="0.703032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.633301"
                                 y3="2.376461"
                                 z3="0.631284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.631513"
                                 y3="-2.375182"
                                 z3="-0.643574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.350424"
                                 y3="-1.47206"
                                 z3="-0.319023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.037425"
                                 y3="-0.835182"
                                 z3="1.303897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.34977"
                                 y3="1.473205"
                                 z3="0.328987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.035311"
                                 y3="0.836781"
                                 z3="-1.294736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.939768"
                                 y3="-2.917474"
                                 z3="0.684863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.0670"
                                 y3="-1.667553"
                                 z3="1.959481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.71666"
                                 y3="-0.270705"
                                 z3="-2.015158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.712219"
                                 y3="-2.042793"
                                 z3="-1.782339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.715582"
                                 y3="2.039375"
                                 z3="1.791356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.720412"
                                 y3="0.266763"
                                 z3="2.020377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.063278"
                                 y3="1.672215"
                                 z3="-1.95189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.938497"
                                 y3="2.919328"
                                 z3="-0.674295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.25966"
                                 y3="-2.259168"
                                 z3="0.090706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.10892"
                                 y3="-1.665665"
                                 z3="-1.607761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.111978"
                                 y3="1.661978"
                                 z3="1.607663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.259529"
                                 y3="2.259396"
                                 z3="-0.089721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.392807"
                                 y3="0.742532"
                                 z3="-2.137429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.716153"
                                 y3="0.677355"
                                 z3="-1.954749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.719835"
                                 y3="-0.672872"
                                 z3="1.951229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.396433"
                                 y3="-0.747472"
                                 z3="2.131221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.408474"
                                 y3="2.940095"
                                 z3="-1.462496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.728608"
                                 y3="-1.516971"
                                 z3="-2.645208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.733955"
                                 y3="1.522882"
                                 z3="2.634725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.410483"
                                 y3="-2.943639"
                                 z3="1.449307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.075548"
                                 y3="3.334502"
                                 z3="0.927589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.073058"
                                 y3="-3.332601"
                                 z3="-0.942919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H26N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.28119999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,23,25,24,26,9,10,19,20,11,12,13,14,21,22,15,16,17,18,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1,30.1,31.1,32.1/rA:58O1O1O1O1NNNNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s5;s6;s6;s1s7s11;s2s7s12;s3s8s13;s4s8s14;s7;s8;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3043084 0.0414591 0.0405075</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= 29890 NPrTT= 153378 LenC2= 20860 LenP2D= 62131.</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= 372 RedAO= T EigKep= 1.05D-03 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 332 332 334 335 335 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.58574532627</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.05844757149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.527297754784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.03420849525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.975760923763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18887059049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154662095241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20161485816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012744267666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20842181756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006806959400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20860602146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184203902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20864555158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039530116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20848368305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000161868523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20847848633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005196719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20848769108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009204748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20848997966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002288574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849014735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849015178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849015301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849015315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.20849015324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1448.20849015</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.441228011460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.260084989437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.428050529696e+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=      438898 IEndB=      438898 NGot=   939524096 MDV=   939240595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939240595 LenY=   939101770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523140 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= 560000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 5.90D+02 7.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.85D+02 1.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 3.29D-01 5.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.13D-04 8.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.83D-08 1.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.54D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.25D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 827 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 282.73 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">299.406 41.744 260.700 20.688 -19.195 288.079</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">390.412 73.249 487.968 53.841 -86.690 677.860</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">PT11452.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T13:58:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.77105 -18.77105 -18.77081 -18.77080 -14.07146 -14.07145 -14.02856 -14.02855 -10.03455 -10.03455 -10.03416 -10.03416 -9.95986 -9.95986 -9.95983 -9.95982 -9.94968 -9.94960 -9.94566 -9.94566 -9.91876 -9.91876 -9.90847 -9.90847 -9.90750 -9.90750 -9.90743 -9.90743 -9.90514 -9.90513 -9.90503 -9.90503 -0.99378 -0.99375 -0.97562 -0.97561 -0.89460 -0.88996 -0.87057 -0.86476 -0.77904 -0.77874 -0.73266 -0.71394 -0.70577 -0.70532 -0.69904 -0.67481 -0.67481 -0.66920 -0.64200 -0.62281 -0.60557 -0.60509 -0.59450 -0.55791 -0.54683 -0.54669 -0.53659 -0.53654 -0.49892 -0.49291 -0.48818 -0.48567 -0.47874 -0.46936 -0.46047 -0.45980 -0.45100 -0.43130 -0.42927 -0.42311 -0.41515 -0.41380 -0.41250 -0.41204 -0.41111 -0.41100 -0.40793 -0.39082 -0.38636 -0.38395 -0.38327 -0.38112 -0.37646 -0.37363 -0.37295 -0.36994 -0.36509 -0.35614 -0.35291 -0.35099 -0.34950 -0.34767 -0.32990 -0.32903 -0.32570 -0.32289 -0.32258 -0.30928 -0.30907 -0.29827 -0.29826 -0.25756 -0.25528 -0.24846 -0.24670 -0.22912 -0.22876 -0.22651 -0.22638 -0.22447 -0.22395 -0.19956 -0.19783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="257">-0.08827 -0.08787 -0.04558 -0.04543 -0.03900 -0.03900 -0.03116 -0.03034 0.03753 0.04279 0.06844 0.07589 0.08202 0.08313 0.08329 0.08927 0.09212 0.09540 0.09766 0.09892 0.10511 0.10587 0.10714 0.11854 0.12043 0.12522 0.12602 0.12617 0.13046 0.13054 0.13518 0.13739 0.14024 0.14456 0.14848 0.14914 0.15191 0.15379 0.15645 0.16204 0.16343 0.16634 0.16900 0.16974 0.17675 0.18649 0.18652 0.18836 0.19558 0.19915 0.21180 0.21474 0.21703 0.22157 0.22408 0.22681 0.22709 0.22857 0.24099 0.24286 0.25077 0.26197 0.26570 0.27204 0.27332 0.27527 0.27625 0.28286 0.28322 0.29011 0.29690 0.29999 0.30201 0.30890 0.31122 0.31579 0.31620 0.32255 0.32390 0.32538 0.32653 0.33382 0.33745 0.34036 0.34304 0.34921 0.35295 0.35534 0.35975 0.36572 0.36670 0.36859 0.36869 0.37645 0.37665 0.38437 0.38587 0.39222 0.39462 0.39773 0.40228 0.40318 0.40379 0.40428 0.40843 0.41953 0.41963 0.43188 0.43348 0.43582 0.44591 0.45591 0.45622 0.45938 0.46912 0.47297 0.47780 0.47785 0.47937 0.48887 0.49278 0.49995 0.51153 0.51466 0.51711 0.52901 0.53259 0.54005 0.55059 0.57445 0.57854 0.59848 0.60385 0.60456 0.60517 0.61617 0.62269 0.62329 0.64949 0.65230 0.66243 0.66862 0.66887 0.67422 0.67623 0.68388 0.69252 0.69788 0.70582 0.74028 0.75113 0.75718 0.76509 0.76538 0.77409 0.77599 0.78440 0.79227 0.79846 0.80174 0.80701 0.80829 0.81859 0.83497 0.83813 0.84757 0.86369 0.87180 0.89997 0.90131 0.91369 0.91375 0.93310 0.93508 0.93933 0.94147 0.96382 0.96612 0.96762 0.97245 0.98273 0.98685 1.00756 1.01342 1.01632 1.02985 1.03203 1.03514 1.05645 1.06824 1.07686 1.08712 1.08987 1.11726 1.11930 1.12268 1.14238 1.14826 1.15253 1.18036 1.18230 1.19022 1.19034 1.19279 1.21523 1.25640 1.25880 1.26739 1.28930 1.29704 1.32757 1.32864 1.39322 1.41305 1.42469 1.45069 1.46084 1.50051 1.50124 1.53981 1.56975 1.68426 1.68750 1.70178 1.70535 22.31231 22.31629 22.36256 22.38559 22.42724 22.43328 22.52204 22.52839 22.53097 22.55469 22.55487 22.56754 22.58472 22.60859 22.60861 22.61705 22.62030 22.63333 22.65715 22.65744 22.67910 22.67929 22.77589 22.77590 31.45484 31.46256 31.52048 31.52275 41.53530 41.53583 41.53850 41.54007</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.230042 -0.230074 -0.230076 -0.230034 -0.103429 -0.103392 -0.158528 -0.158520 -0.346967 -0.346838 -0.447356 -0.444535 -0.444411 -0.447264 0.201566 0.199997 0.199906 0.201546 -0.581556 -0.581560 0.506078 0.506101 -0.383927 -0.383335 -0.383329 -0.383932 -0.234467 -0.234328 -0.234331 -0.234468 -0.235181 -0.235181 0.212867 0.217368 0.212815 0.217362 0.218430 0.266697 0.257068 0.222127 0.222087 0.257099 0.266703 0.218432 0.253647 0.253259 0.253263 0.253648 0.261278 0.261933 0.261933 0.261266 0.226254 0.226416 0.226414 0.226252 0.228625 0.228627</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.230042 -0.230074 -0.230076 -0.230034 -0.103429 -0.103392 -0.158528 -0.158520 0.083268 0.083339 0.037771 0.034660 0.034775 0.037870 0.201566 0.199997 0.199906 0.201546 -0.074650 -0.074649 0.506078 0.506101 -0.122649 -0.121402 -0.121396 -0.122666 -0.008213 -0.007911 -0.007917 -0.008216 -0.006556 -0.006555</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.05765551e-04 1.35059881e-05 2.02303781e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99405779e+02 4.17443800e+01 2.60700224e+02 2.06882989e+01 -1.91949584e+01 2.88078800e+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">-6.1654 -5.2700 -4.5521 -2.9729 -0.0008 -0.0006 0.0005 8.5730 16.1941</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">-5.3013 8.5723 16.1753 20.0266 26.2989 37.8943 52.8535 55.4227 56.1543 65.9897 77.6706 99.1637 101.0453 104.8722 116.3709 172.0659 180.4970 195.3291 208.7670 213.6835 227.1558 241.5913 287.3217 294.7935 314.3303 316.8675 359.8712 392.4910 398.4001 399.3163 404.8895 404.9688 406.3045 414.4360 444.5882 449.7847 474.8338 489.5330 506.3753 543.5341 544.0274 572.2782 579.1289 584.2983 611.8479 616.3109 617.5611 618.1333 621.9502 656.5679 673.8960 706.2519 708.0847 721.8608 726.9942 782.9720 783.3596 792.1756 823.2011 823.3041 863.8683 863.9251 888.6491 890.4388 892.7979 902.7468 940.4077 940.5046 959.2006 960.4837 983.2047 987.3254 987.3777 987.5171 990.3037 990.3196 1000.7739 1000.7966 1017.5623 1027.3247 1027.3759 1032.3871 1043.0379 1048.3545 1066.2575 1072.5082 1091.1712 1094.1535 1130.7151 1137.0880 1140.8323 1166.9166 1170.2666 1173.2033 1173.4875 1189.7965 1189.8300 1214.0018 1214.0115 1220.9693 1230.5784 1233.0373 1246.0519 1260.3986 1278.7308 1291.6135 1303.6628 1307.5193 1307.8745 1318.9914 1322.2257 1325.4168 1345.6753 1350.1184 1350.3324 1361.7957 1369.8170 1375.1235 1376.7130 1386.0578 1386.0843 1399.5291 1443.3223 1443.7635 1445.1520 1445.4165 1454.0963 1455.0268 1459.1272 1459.2814 1471.8833 1482.0202 1484.8826 1484.9324 1590.1758 1590.5955 1596.1571 1596.3239 1613.9509 1613.9728 1638.9770 1640.3039 2826.7914 2826.8290 2832.4371 2833.5259 2895.1816 2909.4261 3025.3343 3046.5589 3050.8976 3050.9162 3071.9040 3072.0709 3079.3852 3079.6092 3113.3245 3113.3273 3122.8690 3122.8731 3130.4243 3130.4703 3141.0431 3141.0794 3150.3007 3150.3446 3164.0393 3164.0504</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">5.7845 5.8202 6.5168 4.2097 3.9879 6.8122 5.6247 4.7525 4.5853 4.1692 4.5218 4.3343 7.5387 4.1519 3.1642 4.5317 3.3889 4.2620 3.5687 4.6187 5.2612 4.7626 4.0139 6.3037 2.6770 2.6694 3.5344 5.6790 2.8309 2.2438 2.8107 2.8412 3.3192 5.8896 4.4474 4.3047 4.8733 3.8635 5.3831 4.1119 3.8418 4.1171 3.7139 7.2843 4.6677 4.6701 6.2370 5.4162 3.9891 4.9129 4.9837 2.4544 2.0553 1.9693 2.4118 2.6315 2.6972 1.2112 3.4661 3.4862 1.2432 1.2430 2.2613 4.1099 2.2825 4.0197 1.4715 1.4693 1.9715 1.9422 2.8973 1.4744 1.4379 2.3616 5.6605 5.6445 1.3331 1.3341 2.8833 2.2594 2.2534 2.5776 3.2720 4.2583 2.3627 2.6624 1.6174 1.6537 2.2432 2.6973 2.4334 1.3832 1.3151 1.0575 1.0793 1.1252 1.1252 2.8982 2.8983 2.6855 1.4281 1.7945 1.5654 1.2435 1.5012 1.2975 1.5201 3.3882 2.6220 1.6508 1.5758 1.3692 1.5331 1.6658 1.6783 1.4482 1.4334 1.5526 1.5856 5.4165 5.3984 1.3976 1.2145 1.3480 1.7440 1.5214 1.1040 1.1011 1.1300 1.1304 1.0919 1.0917 2.1985 2.2038 9.0461 8.8049 6.9327 7.0942 6.0142 6.0137 10.1139 10.1298 1.0713 1.0714 1.0691 1.0691 1.0693 1.0690 1.0879 1.0932 1.0585 1.0585 1.0866 1.0866 1.0871 1.0871 1.1058 1.1058 1.0847 1.0847 1.0880 1.0880 1.0927 1.0927 1.0968 1.0968 1.1017 1.1017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0001 0.0003 0.0010 0.0010 0.0016 0.0058 0.0093 0.0086 0.0085 0.0107 0.0161 0.0251 0.0454 0.0269 0.0252 0.0790 0.0650 0.0958 0.0916 0.1243 0.1599 0.1638 0.1952 0.3228 0.1558 0.1579 0.2697 0.5154 0.2647 0.2108 0.2715 0.2745 0.3228 0.5960 0.5179 0.5131 0.6474 0.5455 0.8133 0.7157 0.6699 0.7944 0.7339 1.4652 1.0295 1.0451 1.4015 1.2193 0.9091 1.2478 1.3335 0.7213 0.6071 0.6046 0.7510 0.9505 0.9752 0.4478 1.3839 1.3923 0.5466 0.5466 1.0521 1.9200 1.0719 1.9301 0.7667 0.7658 1.0687 1.0557 1.6502 0.8468 0.8259 1.3569 3.2707 3.2616 0.7866 0.7873 1.7590 1.4050 1.4014 1.6186 2.0973 2.7574 1.5827 1.8044 1.1346 1.1665 1.6898 2.0548 1.8659 1.1097 1.0612 0.8576 0.8757 0.9384 0.9386 2.5166 2.5167 2.3588 1.2741 1.6075 1.4320 1.1639 1.4463 1.2754 1.5221 3.4129 2.6425 1.6921 1.6232 1.4171 1.6357 1.7890 1.8030 1.5824 1.5846 1.7298 1.7706 6.1310 6.1107 1.6129 1.4906 1.6555 2.1460 1.8727 1.3753 1.3735 1.4174 1.4183 1.3937 1.4127 2.8560 2.8631 13.4773 13.1249 10.4065 10.6511 9.2301 9.2297 16.0072 16.0584 5.0439 5.0441 5.0536 5.0576 5.2808 5.3313 5.8667 5.9781 5.8050 5.8051 6.0415 6.0423 6.0734 6.0745 6.3148 6.3148 6.2324 6.2324 6.2820 6.2822 6.3519 6.3520 6.4132 6.4134 6.4981 6.4981</array>
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                        id="a58"
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                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a9 a34" order="S"/>
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                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
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                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.28119999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H26N4O4/c29-21-15-25(16-22(30)27(21)13-19-7-3-1-4-8-19)11-12-26-17-23(31)28(24(32)18-26)14-20-9-5-2-6-10-20/h1-10H,11-18H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
