<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000261847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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="-5.22305"
                        y3="-0.12894"
                        z3="-2.47955"/>
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                        x3="-5.04045"
                        y3="0.3548"
                        z3="2.14318"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.22208"
                        y3="-0.12837"
                        z3="2.47976"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.04169"
                        y3="0.35529"
                        z3="-2.14309"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.79828"
                        y3="-0.10363"
                        z3="-0.15873"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.79844"
                        y3="-0.10317"
                        z3="0.15872"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00026"
                        y3="-3.27351"
                        z3="-0.00124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24917"
                        y3="-2.43527"
                        z3="-0.05385"/>
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                        id="a9"
                        x3="1.24961"
                        y3="-2.43518"
                        z3="0.05201"/>
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                        id="a10"
                        x3="-3.59147"
                        y3="-0.89559"
                        z3="-0.12357"/>
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                        id="a11"
                        x3="3.59172"
                        y3="-0.89525"
                        z3="0.12295"/>
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                        id="a12"
                        x3="-6.68825"
                        y3="1.05957"
                        z3="-0.92013"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.63807"
                        y3="1.19893"
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                        x3="6.6879"
                        y3="1.06026"
                        z3="0.92103"/>
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                        x3="6.63842"
                        y3="1.19959"
                        z3="-0.49113"/>
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                        id="a16"
                        x3="-5.52588"
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                        z3="-1.37208"/>
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                        id="a17"
                        x3="-5.4357"
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                        z3="1.01457"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.52544"
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                        z3="1.37241"/>
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                        x3="5.43635"
                        y3="0.46904"
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                        z3="1.11569"/>
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                        x3="-1.52752"
                        y3="-1.51958"
                        z3="0.97364"/>
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                        x3="1.52845"
                        y3="-1.51955"
                        z3="-0.97539"/>
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                        x3="-3.32276"
                        y3="-1.80904"
                        z3="-1.15717"/>
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                        x3="3.3225"
                        y3="-1.80866"
                        z3="1.15647"/>
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                        id="a26"
                        x3="-2.68794"
                        y3="-0.74888"
                        z3="0.94527"/>
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                        id="a27"
                        x3="2.68878"
                        y3="-0.74873"
                        z3="-0.94641"/>
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                        id="a28"
                        x3="-7.69498"
                        y3="1.64034"
                        z3="-1.66167"/>
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                        id="a29"
                        x3="-7.59524"
                        y3="1.91871"
                        z3="1.17499"/>
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                        y3="1.64117"
                        z3="1.66306"/>
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                        x3="7.59584"
                        y3="1.91946"
                        z3="-1.17365"/>
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                        id="a32"
                        x3="-8.67939"
                        y3="2.38079"
                        z3="-0.96495"/>
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                        id="a33"
                        x3="-8.63105"
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                        z3="0.41802"/>
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                        x3="8.67887"
                        y3="2.38171"
                        z3="0.96681"/>
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                        id="a35"
                        x3="8.63121"
                        y3="2.51695"
                        z3="-0.41618"/>
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                        id="a36"
                        x3="-0.06026"
                        y3="-3.95368"
                        z3="0.87709"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.06084"
                        y3="-3.95302"
                        z3="-0.88007"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.9486"
                        y3="-3.27051"
                        z3="-1.92514"/>
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                        id="a39"
                        x3="1.94803"
                        y3="-3.2702"
                        z3="1.92377"/>
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                        id="a40"
                        x3="-0.82441"
                        y3="-1.40334"
                        z3="1.79947"/>
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                        x3="0.82581"
                        y3="-1.40344"
                        z3="-1.80164"/>
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                        x3="-4.01051"
                        y3="-1.92059"
                        z3="-1.99858"/>
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                        y3="-1.92009"
                        z3="1.99828"/>
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                        id="a44"
                        x3="-2.89181"
                        y3="-0.0474"
                        z3="1.75776"/>
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                        id="a45"
                        x3="2.89303"
                        y3="-0.04729"
                        z3="-1.75884"/>
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                        id="a46"
                        x3="-7.73544"
                        y3="1.53567"
                        z3="-2.74682"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.55947"
                        y3="2.02684"
                        z3="2.25998"/>
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                        id="a48"
                        x3="7.73414"
                        y3="1.5365"
                        z3="2.74823"/>
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                        id="a49"
                        x3="7.56058"
                        y3="2.02759"
                        z3="-2.25866"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.48597"
                        y3="2.8496"
                        z3="-1.53135"/>
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                        id="a51"
                        x3="-9.39989"
                        y3="3.09076"
                        z3="0.93743"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.48512"
                        y3="2.85062"
                        z3="1.5336"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.40023"
                        y3="3.09173"
                        z3="-0.93522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
               </bondArray>
               <formula concise="C29H18N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.3212999999996</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/C29H18N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h1-16H,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,34,35,28,29,30,31,20,22,21,23,24,26,25,27,7,8,9,10,11,12,13,14,15,16,17,18,19,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33,34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.1,33.1,34.1,35.1/rA:53O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s6;;s12;;s14;s1s5s12;s2s5s13;s3s6s14;s4s6s15;s8;s9;s8;s9;s10s20;s11s21;s10s22;s11s23;s12;s13;s14;s15;s28;s29s32;s30;s31s34;s7;s7;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/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-27244.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=000261847.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">000261847</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 20 20 21 21 22 22 23 23 24 25 26 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">16 17 18 19 10 16 17 11 18 19 8 9 36 37 20 22 21 23 24 26 25 27 13 16 28 17 29 15 18 30 19 31 24 38 25 39 26 40 27 41 42 43 44 45 32 46 33 47 34 48 35 49 33 50 51 35 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2014 1.2012 1.2014 1.2012 1.4439 1.4524 1.4527 1.4439 1.4524 1.4527 1.5055 1.5055 1.1125 1.1125 1.4017 1.4042 1.4017 1.4042 1.4053 1.4072 1.4053 1.4072 1.4199 1.5008 1.3787 1.5008 1.3787 1.4199 1.5008 1.3787 1.5008 1.3787 1.3956 1.0895 1.3956 1.0895 1.3933 1.0908 1.3933 1.0908 1.0924 1.0924 1.0926 1.0926 1.4152 1.0909 1.4152 1.091 1.4152 1.0909 1.4152 1.091 1.3904 1.0914 1.0914 1.3904 1.0914 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">10 10 16 11 11 18 8 8 8 9 9 36 7 7 20 7 7 21 5 5 24 6 6 25 13 13 16 12 12 17 15 15 18 14 14 19 1 1 5 2 2 5 3 3 6 4 4 6 8 8 24 9 9 25 8 8 26 9 9 27 10 10 20 11 11 21 10 10 22 11 11 23 12 12 32 13 13 33 14 14 34 15 15 35 28 28 33 29 29 32 30 30 35 31 31 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">16 17 17 18 19 19 9 36 37 36 37 37 20 22 22 21 23 23 24 26 26 25 27 27 16 28 28 17 29 29 18 30 30 19 31 31 5 12 12 5 13 13 6 14 14 6 15 15 24 38 38 25 39 39 26 40 40 27 41 41 20 42 42 21 43 43 22 44 44 23 45 45 32 46 46 33 47 47 34 48 48 35 49 49 33 50 50 32 51 51 35 52 52 34 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">124.2679 124.2696 111.4623 124.2692 124.2691 111.4615 112.328 108.8352 110.9563 110.9564 108.8361 104.6658 120.5602 120.1346 119.3014 120.561 120.1341 119.3012 119.8954 119.8649 120.2397 119.8964 119.8648 120.2388 109.0706 121.2916 129.6375 109.0765 121.2923 129.631 109.0705 121.2917 129.6376 109.0764 121.2924 129.6309 125.259 129.5393 105.2004 125.2552 129.5557 105.1887 125.2598 129.5381 105.2009 125.2554 129.5551 105.1891 120.6853 120.2095 119.1052 120.6855 120.2086 119.1059 120.7241 119.7163 119.5576 120.7242 119.7169 119.5569 119.5404 120.8292 119.6239 119.5407 120.8295 119.6235 119.5077 120.7925 119.6956 119.5081 120.7929 119.6948 117.6167 121.4451 120.9382 117.6164 121.4448 120.9388 117.6166 121.4451 120.9383 117.6164 121.4449 120.9388 121.0915 118.9026 120.006 121.0914 118.902 120.0065 121.0915 118.9026 120.0059 121.0914 118.9021 120.0065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">16 16 17 17 10 10 17 17 10 10 16 16 18 18 19 19 11 11 19 19 11 11 18 18 9 9 36 36 37 37 8 8 36 36 37 37 7 7 22 22 7 7 20 20 7 7 23 23 7 7 21 21 5 5 26 26 5 5 24 24 6 6 27 27 6 6 25 25 16 16 28 28 13 13 28 28 13 13 16 16 12 12 29 29 12 12 17 17 18 18 30 30 15 15 30 30 15 15 18 18 14 14 31 31 14 14 19 19 8 8 38 38 9 9 39 39 8 8 40 40 9 9 41 41 12 12 46 46 13 13 47 47 14 14 48 48 15 15 49 49 28 28 50 50 30 30 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 13 13 13 13 16 16 16 16 28 28 28 28 17 17 17 17 29 29 29 29 15 15 15 15 18 18 18 18 30 30 30 30 19 19 19 19 31 31 31 31 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 33 33 33 33 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">24 26 24 26 1 12 1 12 2 13 2 13 25 27 25 27 3 14 3 14 4 15 4 15 20 22 20 22 20 22 21 23 21 23 21 23 24 38 24 38 26 40 26 40 25 39 25 39 27 41 27 41 20 42 20 42 22 44 22 44 21 43 21 43 23 45 23 45 17 29 17 29 1 5 1 5 32 46 32 46 2 5 2 5 33 47 33 47 19 31 19 31 3 6 3 6 34 48 34 48 4 6 4 6 35 49 35 49 10 42 10 42 11 43 11 43 10 44 10 44 11 45 11 45 33 50 33 50 32 51 32 51 35 52 35 52 34 53 34 53 29 51 29 51 31 53 31 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-24.4261 155.515 155.7625 -24.2964 0.7455 -179.6298 -179.422 0.2027 0.0752 179.8576 -179.7573 0.0251 -24.4183 155.5239 155.7709 -24.2869 0.7382 -179.6276 -179.4299 0.2044 0.0693 179.8584 -179.7627 0.0264 121.9731 -58.7321 -114.7547 64.5402 -0.1033 179.1916 121.9136 -58.7889 -0.1616 179.1359 -114.8136 64.4839 178.9385 -1.0737 -0.3622 179.6256 -179.2458 1.265 0.0579 -179.4313 178.9408 -1.0713 -0.3625 179.6254 -179.2484 1.2625 0.058 -179.4312 179.8813 0.807 -0.0596 -179.1339 179.82 0.5655 -0.239 -179.4935 179.8819 0.8063 -0.0601 -179.1357 179.8192 0.5633 -0.2387 -179.4947 0.3932 -179.7694 -179.7458 0.0916 179.236 -0.3665 -0.6097 179.7877 -0.055 179.9414 179.7744 -0.2292 179.5087 -0.2608 -0.3108 179.9197 -0.0535 179.9597 179.7469 -0.2399 0.3985 -179.7667 -179.7425 0.0923 179.2418 -0.3709 -0.6017 179.7855 -0.0558 179.9427 179.7712 -0.2303 179.5118 -0.2649 -0.305 179.9184 -0.0539 179.9612 179.7434 -0.2415 0.3625 179.448 -179.6255 -0.54 0.3629 179.4498 -179.6251 -0.5382 0.2396 179.5024 179.7296 -1.0076 0.2395 179.5037 179.7294 -1.0064 -0.0147 179.9928 179.9889 -0.0036 -0.0162 -179.996 179.9707 -0.0091 -0.0141 179.9937 179.9873 -0.0048 -0.016 -179.9951 179.969 -0.0102 0.0512 -179.9693 -179.9564 0.0232 0.0509 -179.9702 -179.957 0.0219</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 30381 NPrTT= 158992 LenC2= 19999 LenP2D= 60645.</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= 386 RedAO= T EigKep= 5.28D-04 NBF= 386</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</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 12 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00073 0.00444 0.00693 0.00880 0.00910 0.00942 0.01028 0.01035 0.01111 0.01228 0.01360 0.01476 0.01494 0.01615 0.01619 0.01730 0.01734 0.01743 0.01769 0.01989 0.01989 0.02013 0.02018 0.02047 0.02048 0.02053 0.02063 0.02063 0.02065 0.02067 0.02071 0.02092 0.02094 0.02098 0.02101 0.02113 0.02118 0.02122 0.02124 0.02126 0.02142 0.02191 0.02215 0.02216 0.02217 0.03487 0.03903 0.04387 0.04629 0.06332 0.10409 0.12742 0.13595 0.15777 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16036 0.20831 0.21918 0.22000 0.22000 0.22001 0.22092 0.22612 0.22891 0.22966 0.23872 0.24004 0.24394 0.24529 0.24529 0.24990 0.24992 0.24999 0.24999 0.25000 0.25000 0.25000 0.25001 0.25026 0.25046 0.25345 0.25417 0.27603 0.31010 0.31016 0.31579 0.31809 0.32019 0.32081 0.32300 0.32332 0.33104 0.34516 0.34531 0.34569 0.34651 0.34651 0.34651 0.34651 0.34696 0.34703 0.34704 0.34705 0.34719 0.34740 0.34788 0.34872 0.34895 0.35457 0.37318 0.37487 0.39099 0.39257 0.39308 0.40306 0.40842 0.40842 0.41306 0.41562 0.41615 0.42200 0.42776 0.43019 0.44841 0.44870 0.44881 0.45172 0.45607 0.45634 0.46078 0.46179 0.46572 0.47406 0.47735 0.47735 0.48944 0.50491 0.80911 1.04136 1.04179 1.04215</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="302">2.36965 2.36931 2.36965 2.36931 2.71981 2.72712 2.72728 2.71980 2.72710 2.72729 2.88627 2.88627 2.09446 2.09446 2.67579 2.68069 2.67579 2.68069 2.67537 2.67985 2.67536 2.67986 2.66947 2.82387 2.65114 2.82457 2.65134 2.66947 2.82387 2.65113 2.82457 2.65134 2.66535 2.07250 2.66534 2.07250 2.66023 2.07104 2.66023 2.07104 2.06374 2.06375 2.06398 2.06397 2.68193 2.06805 2.68200 2.06804 2.68193 2.06805 2.68200 2.06804 2.68067 2.06963 2.06964 2.68067 2.06963 2.06964 2.17553 2.17595 1.93170 2.17547 2.17601 1.93170 2.00892 1.90606 1.89347 1.89347 1.90605 1.84931 2.10966 2.11238 2.06082 2.10966 2.11238 2.06083 2.09643 2.09673 2.09001 2.09638 2.09677 2.09002 1.89841 2.12155 2.26323 1.89818 2.12095 2.26406 1.89841 2.12155 2.26323 1.89818 2.12095 2.26406 2.19820 2.23662 1.84835 2.19799 2.23703 1.84815 2.19818 2.23665 1.84835 2.19800 2.23702 1.84814 2.11953 2.08628 2.07737 2.11952 2.08628 2.07737 2.11731 2.08474 2.08105 2.11731 2.08474 2.08106 2.08813 2.09759 2.09731 2.08814 2.09758 2.09732 2.09050 2.09602 2.09659 2.09049 2.09603 2.09659 2.05009 2.10812 2.12497 2.05019 2.10815 2.12485 2.05009 2.10812 2.12497 2.05019 2.10815 2.12485 2.11168 2.08828 2.08322 2.11190 2.08816 2.08312 2.11169 2.08828 2.08322 2.11191 2.08816 2.08312 -0.62482 2.51147 2.51833 -0.62856 -0.00348 -3.13895 3.13674 0.00126 -0.00885 3.13877 3.13411 -0.00145 -0.62468 2.51148 2.51838 -0.62864 -0.00263 -3.13961 3.13767 0.00068 -0.00870 3.13928 3.13419 -0.00102 2.30436 -0.86505 -1.84464 1.26913 0.16344 -3.00598 2.30446 -0.86493 0.16353 -3.00586 -1.84455 1.26924 3.10623 -0.03168 -0.00835 3.13693 -3.11603 0.03942 -0.00150 -3.12924 3.10622 -0.03170 -0.00838 3.13689 -3.11602 0.03944 -0.00147 -3.12920 3.13221 0.00952 -0.00410 -3.12680 3.14137 0.01333 -0.00550 -3.13354 3.13215 0.00947 -0.00403 -3.12672 3.14144 0.01339 -0.00556 -3.13361 -0.00031 -3.14096 -3.14129 0.00124 -3.13586 -0.00056 0.00506 3.14035 -0.00069 3.14117 -3.14154 0.00033 -3.13432 0.00106 0.00623 -3.14158 -0.00074 3.14140 -3.14117 0.00097 -0.00057 -3.14110 -3.14149 0.00116 -3.13690 -0.00005 0.00395 3.14080 -0.00061 3.14117 -3.14138 0.00040 -3.13404 0.00097 0.00637 3.14139 -0.00071 3.14137 -3.14100 0.00108 0.01119 3.13388 -3.13407 -0.01138 0.01117 3.13385 -3.13408 -0.01140 0.00837 3.13640 3.13613 -0.01902 0.00838 3.13643 3.13613 -0.01901 -0.00029 3.14154 3.14102 -0.00033 -0.00024 -3.14156 3.14079 -0.00052 -0.00033 3.14149 3.14108 -0.00029 -0.00022 -3.14158 3.14087 -0.00048 0.00077 -3.14110 -3.14106 0.00026 0.00075 -3.14108 -3.14107 0.00029</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">0.000065 0.000014 0.004760 0.001078</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">-4.977079e-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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 20 20 21 21 22 22 23 23 24 25 26 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">16 17 18 19 10 16 17 11 18 19 8 9 36 37 20 22 21 23 24 26 25 27 13 16 28 17 29 15 18 30 19 31 24 38 25 39 26 40 27 41 42 43 44 45 32 46 33 47 34 48 35 49 33 50 51 35 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.254 1.2538 1.254 1.2538 1.4393 1.4431 1.4432 1.4392 1.4431 1.4432 1.5274 1.5274 1.1083 1.1083 1.416 1.4186 1.416 1.4186 1.4157 1.4181 1.4157 1.4181 1.4126 1.4943 1.4029 1.4947 1.403 1.4126 1.4943 1.4029 1.4947 1.403 1.4104 1.0967 1.4104 1.0967 1.4077 1.0959 1.4077 1.0959 1.0921 1.0921 1.0922 1.0922 1.4192 1.0944 1.4192 1.0944 1.4192 1.0944 1.4192 1.0944 1.4185 1.0952 1.0952 1.4185 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">10 10 16 11 11 18 8 8 8 9 9 36 7 7 20 7 7 21 5 5 24 6 6 25 13 13 16 12 12 17 15 15 18 14 14 19 1 1 5 2 2 5 3 3 6 4 4 6 8 8 24 9 9 25 8 8 26 9 9 27 10 10 20 11 11 21 10 10 22 11 11 23 12 12 32 13 13 33 14 14 34 15 15 35 28 28 33 29 29 32 30 30 35 31 31 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">16 17 17 18 19 19 9 36 37 36 37 37 20 22 22 21 23 23 24 26 26 25 27 27 16 28 28 17 29 29 18 30 30 19 31 31 5 12 12 5 13 13 6 14 14 6 15 15 24 38 38 25 39 39 26 40 40 27 41 41 20 42 42 21 43 43 22 44 44 23 45 45 32 46 46 33 47 47 34 48 48 35 49 49 33 50 50 32 51 51 35 52 52 34 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">124.6423 124.683 110.6747 124.6473 124.6774 110.6753 115.1068 109.2063 108.4885 108.4883 109.206 105.9575 120.8718 121.0344 118.0752 120.8717 121.0342 118.0754 120.11 120.1419 119.7473 120.1143 120.1372 119.7478 108.7697 121.5561 129.6742 108.7565 121.522 129.7215 108.7698 121.5561 129.6741 108.7563 121.522 129.7216 125.9435 128.15 105.9058 125.9374 128.1675 105.8933 125.9448 128.1493 105.905 125.9357 128.1703 105.8934 121.4407 119.5354 119.0236 121.4407 119.5354 119.0236 121.3141 119.4468 119.2345 121.3137 119.4468 119.2349 119.6425 120.1819 120.1668 119.6419 120.1826 120.1667 119.7766 120.0945 120.1244 119.7768 120.0935 120.1251 117.4606 120.7865 121.753 117.4663 120.7881 121.7456 117.4605 120.7865 121.753 117.4662 120.7881 121.7457 120.9913 119.65 119.3588 121.0038 119.6427 119.3535 120.9913 119.65 119.3587 121.0039 119.6427 119.3534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">16 16 17 17 10 10 17 17 10 10 16 16 18 18 19 19 11 11 19 19 11 11 18 18 9 9 36 36 37 37 8 8 36 36 37 37 7 7 22 22 7 7 20 20 7 7 23 23 7 7 21 21 5 5 26 26 5 5 24 24 6 6 27 27 6 6 25 25 16 16 28 28 13 13 28 28 13 13 16 16 12 12 29 29 12 12 17 17 18 18 30 30 15 15 30 30 15 15 18 18 14 14 31 31 14 14 19 19 8 8 38 38 9 9 39 39 8 8 40 40 9 9 41 41 12 12 46 46 13 13 47 47 14 14 48 48 15 15 49 49 28 28 50 50 30 30 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 13 13 13 13 16 16 16 16 28 28 28 28 17 17 17 17 29 29 29 29 15 15 15 15 18 18 18 18 30 30 30 30 19 19 19 19 31 31 31 31 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 33 33 33 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">24 26 24 26 1 12 1 12 2 13 2 13 25 27 25 27 3 14 3 14 4 15 4 15 20 22 20 22 20 22 21 23 21 23 21 23 24 38 24 38 26 40 26 40 25 39 25 39 27 41 27 41 20 42 20 42 22 44 22 44 21 43 21 43 23 45 23 45 17 29 17 29 1 5 1 5 32 46 32 46 2 5 2 5 33 47 33 47 19 31 19 31 3 6 3 6 34 48 34 48 4 6 4 6 35 49 35 49 10 42 10 42 11 43 11 43 10 44 10 44 11 45 11 45 33 50 33 50 32 51 32 51 35 52 35 52 34 53 34 53 29 51 29 51 31 53 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-35.7872 143.892 144.2816 -36.0392 -0.1855 -179.8994 179.7541 0.0401 -0.5654 179.8979 179.4951 -0.0417 -35.7917 143.8998 144.2822 -36.0263 -0.1651 -179.8293 179.77 0.1057 -0.4503 179.8072 179.6146 -0.1278 132.0375 -49.5645 -105.6813 72.7166 9.3716 -172.2305 132.0447 -49.5604 9.3785 -172.2267 -105.6741 72.7207 177.9699 -1.8232 -0.4743 179.7326 -178.5249 2.2638 -0.0833 -179.2947 177.969 -1.8234 -0.4722 179.7354 -178.524 2.2641 -0.0855 -179.2974 179.4597 0.5363 -0.2208 -179.1442 179.9971 0.7739 -0.3225 -179.5457 179.4668 0.5425 -0.2258 -179.1501 179.9898 0.7678 -0.3176 -179.5396 -0.0026 -179.9496 -179.9766 0.0764 -179.7279 -0.0224 0.2432 179.9487 -0.0396 179.9799 -180.0076 0.012 -179.4962 0.0267 0.445 -180.0321 -0.0497 179.9902 -179.9844 0.0555 -0.0377 -179.976 -179.9968 0.065 -179.6941 -0.0397 0.2605 179.9149 -0.0354 179.9766 -179.985 0.027 -179.6342 0.1005 0.2973 180.0321 -0.0386 179.9896 -179.9626 0.0657 0.6284 179.552 -179.5774 -0.6539 0.6299 179.5544 -179.5767 -0.6522 0.4783 179.7013 179.6913 -1.0857 0.4771 179.6988 179.6906 -1.0876 -0.0198 179.9982 179.9604 -0.0216 -0.0098 -179.9932 179.9499 -0.0335 -0.0172 179.9955 179.9707 -0.0166 -0.014 -179.9992 179.9575 -0.0277 0.045 -179.9716 -179.9729 0.0105 0.0424 -179.9724 -179.9702</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.223049"
                                 y3="-0.128938"
                                 z3="-2.479553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.040445"
                                 y3="0.354796"
                                 z3="2.143184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.22208"
                                 y3="-0.128368"
                                 z3="2.479756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.04169"
                                 y3="0.355286"
                                 z3="-2.143086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.798285"
                                 y3="-0.103634"
                                 z3="-0.158733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.79844"
                                 y3="-0.103172"
                                 z3="0.158716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000259"
                                 y3="-3.273505"
                                 z3="-0.001238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.24917"
                                 y3="-2.435267"
                                 z3="-0.053853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.249606"
                                 y3="-2.435182"
                                 z3="0.052011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.591475"
                                 y3="-0.895586"
                                 z3="-0.123574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.591723"
                                 y3="-0.895247"
                                 z3="0.122951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.688246"
                                 y3="1.059569"
                                 z3="-0.920128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.638074"
                                 y3="1.198932"
                                 z3="0.492007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.687904"
                                 y3="1.060259"
                                 z3="0.921028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.638416"
                                 y3="1.199592"
                                 z3="-0.491133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.525875"
                                 y3="0.224757"
                                 z3="-1.372077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.435703"
                                 y3="0.468469"
                                 z3="1.014568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.525438"
                                 y3="0.22527"
                                 z3="1.372406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.43635"
                                 y3="0.46904"
                                 z3="-1.014269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.152837"
                                 y3="-2.568958"
                                 z3="-1.117002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.15268"
                                 y3="-2.568692"
                                 z3="1.115693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.527518"
                                 y3="-1.519579"
                                 z3="0.973638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.52845"
                                 y3="-1.519554"
                                 z3="-0.975387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.322764"
                                 y3="-1.809037"
                                 z3="-1.15717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.322504"
                                 y3="-1.808655"
                                 z3="1.15647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.687935"
                                 y3="-0.748881"
                                 z3="0.945266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.688777"
                                 y3="-0.748731"
                                 z3="-0.946413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.694983"
                                 y3="1.64034"
                                 z3="-1.661672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.595235"
                                 y3="1.918705"
                                 z3="1.174989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.6942"
                                 y3="1.641166"
                                 z3="1.663063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.595835"
                                 y3="1.919458"
                                 z3="-1.173654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.679392"
                                 y3="2.380791"
                                 z3="-0.964948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.631055"
                                 y3="2.516062"
                                 z3="0.418022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.678873"
                                 y3="2.381712"
                                 z3="0.966814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.631209"
                                 y3="2.51695"
                                 z3="-0.416183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.060263"
                                 y3="-3.953681"
                                 z3="0.877092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.060837"
                                 y3="-3.953024"
                                 z3="-0.88007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.948596"
                                 y3="-3.27051"
                                 z3="-1.925141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.948033"
                                 y3="-3.270203"
                                 z3="1.923769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.824412"
                                 y3="-1.403339"
                                 z3="1.799471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.825813"
                                 y3="-1.403443"
                                 z3="-1.801638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.01051"
                                 y3="-1.920585"
                                 z3="-1.998584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.009788"
                                 y3="-1.920093"
                                 z3="1.99828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.891814"
                                 y3="-0.047404"
                                 z3="1.757759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.893026"
                                 y3="-0.047287"
                                 z3="-1.758844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.73544"
                                 y3="1.535667"
                                 z3="-2.74682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.559468"
                                 y3="2.026841"
                                 z3="2.25998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.734142"
                                 y3="1.536497"
                                 z3="2.748231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.56058"
                                 y3="2.027592"
                                 z3="-2.258662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.485968"
                                 y3="2.849601"
                                 z3="-1.531347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.399891"
                                 y3="3.090755"
                                 z3="0.937429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.485119"
                                 y3="2.850618"
                                 z3="1.533604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.400231"
                                 y3="3.09173"
                                 z3="-0.935217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                        </bondArray>
                        <formula concise="C29H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3212999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H18N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h1-16H,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,34,35,28,29,30,31,20,22,21,23,24,26,25,27,7,8,9,10,11,12,13,14,15,16,17,18,19,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33,34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.1,33.1,34.1,35.1/rA:53O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s6;;s12;;s14;s1s5s12;s2s5s13;s3s6s14;s4s6s15;s8;s9;s8;s9;s10s20;s11s21;s10s22;s11s23;s12;s13;s14;s15;s28;s29s32;s30;s31s34;s7;s7;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2607774 0.0345064 0.0333498</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.722859"
                                 y3="-0.530409"
                                 z3="-0.82419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.894466"
                                 y3="1.586813"
                                 z3="-1.696811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.852219"
                                 y3="1.805568"
                                 z3="1.174907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.894733"
                                 y3="1.586612"
                                 z3="1.697057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.851022"
                                 y3="1.807755"
                                 z3="-1.174459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.920253"
                                 y3="2.278402"
                                 z3="-1.001394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.89964"
                                 y3="2.385704"
                                 z3="0.412937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.919449"
                                 y3="2.279939"
                                 z3="1.001791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.898099"
                                 y3="2.38844"
                                 z3="-0.412438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.033545"
                                 y3="-3.813975"
                                 z3="0.883662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.033598"
                                 y3="-3.813608"
                                 z3="-0.884885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.133698"
                                 y3="-3.433415"
                                 z3="-1.733202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.133955"
                                 y3="-3.434857"
                                 z3="1.731969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.755729"
                                 y3="-1.012951"
                                 z3="1.592691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.75641"
                                 y3="-1.012369"
                                 z3="-1.592627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.264139"
                                 y3="-2.143389"
                                 z3="-1.79692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.264743"
                                 y3="-2.145436"
                                 z3="1.796189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.886295"
                                 y3="0.277074"
                                 z3="1.541585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.887343"
                                 y3="0.277067"
                                 z3="-1.541015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.89831"
                                 y3="1.495886"
                                 z3="-2.787381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.823816"
                                 y3="1.881631"
                                 z3="2.266246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.899067"
                                 y3="1.494889"
                                 z3="2.787558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.822124"
                                 y3="1.884624"
                                 z3="-2.265729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.741368"
                                 y3="2.736777"
                                 z3="-1.562753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.705289"
                                 y3="2.925187"
                                 z3="0.922215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.740254"
                                 y3="2.738815"
                                 z3="1.563194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.702922"
                                 y3="2.929267"
                                 z3="-0.921599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                        </bondArray>
                        <formula concise="C29H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3212999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H18N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h1-16H,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,34,35,28,29,30,31,20,22,21,23,24,26,25,27,7,8,9,10,11,12,13,14,15,16,17,18,19,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33,34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.1,33.1,34.1,35.1/rA:53O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s6;;s12;;s14;s1s5s12;s2s5s13;s3s6s14;s4s6s15;s8;s9;s8;s9;s10s20;s11s21;s10s22;s11s23;s12;s13;s14;s15;s28;s29s32;s30;s31s34;s7;s7;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2742766 0.0326017 0.0317219</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= 340 341 341 341 341 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 30381 NPrTT= 158992 LenC2= 19739 LenP2D= 59833.</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= 386 RedAO= T EigKep= 5.56D-04 NBF= 386</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</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= 340 340 341 342 342 MxSgAt= 53 MxSgA2= 53.</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">-1523.72946359460</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.88333033767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153866743065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.15379014817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270459810505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1522.96072336252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.193066785650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.27720325191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.316479889386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37016972871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092966476805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37245341619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002283687474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37254932546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095909279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37259060166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041276199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37305995245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000469350791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308209072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022138269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37307294168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009149046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308298961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010047934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308339903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000409422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308340021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308340053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308340056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.37308340049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</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">-1524.37308340</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.518505781101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.715669443373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.591233412829e+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=      470276 IEndB=      470276 NGot=   939524096 MDV=   939219843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939219843 LenY=   939070406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.69898415e-05 1.16496519e+00 3.91962162e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.015162621 -0.018827991 -0.074734911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020025884 -0.004731025 0.075849168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015196316 -0.018833608 0.074723680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019989685 -0.004729650 -0.075859027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228877 -0.000535393 0.000003084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228067 -0.000537187 -0.000003530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006764 -0.015431282 -0.000005348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003508152 -0.008049163 -0.002978983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003510256 -0.008062078 0.002976582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014822420 0.009242103 -0.000830943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014821619 0.009237865 0.000845228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014234607 -0.007959996 0.012316415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013409708 -0.010255869 -0.011467254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014224392 -0.007969752 -0.012326404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013419346 -0.010251830 0.011462433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016465909 0.020348212 0.075831937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021907156 0.005077052 -0.077049362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016488851 0.020364673 -0.075817966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021878770 0.005065821 0.077057576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145412 -0.001443927 -0.002278239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152363 -0.001446837 0.002276675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846567 0.000127569 0.003284005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840493 0.000133589 -0.003287509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008361027 -0.002259877 -0.009407580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008365156 -0.002250284 0.009411118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120302 0.008286744 0.009142468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115392 0.008288443 -0.009146615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008808489 0.004425376 -0.011480640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008088148 0.006717005 0.010987744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008803886 0.004422993 0.011485602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008092224 0.006721278 -0.010983929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004908169 0.001310349 -0.016558605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003781884 0.004457844 0.016302347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004899513 0.001312180 0.016560936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789185 0.004456928 -0.016300280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003284036 0.002998852 -0.000661806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285001 0.002997757 0.000665269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498764 -0.003315077 -0.002687122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497679 -0.003314691 0.002684910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282941 0.000487519 0.002399604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002281897 0.000485054 -0.002401531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633428 0.000452306 0.001786409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000633178 0.000454203 -0.001787945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054995 -0.001008270 -0.001725461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054973 -0.001010284 0.001726923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508745 -0.000681684 -0.002462386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730663 -0.000139764 0.002484245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510274 -0.000681134 0.002461750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729031 -0.000140483 -0.002484570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002284507 0.001444993 -0.000659719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002243246 0.001552444 0.000520902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283440 0.001445667 0.000660708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002244009 0.001552318 -0.000520057</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077057576</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018787618</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">-1524.39688523573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39697988689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094651162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39697877329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001113599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39698034072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001567430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39698043914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39698045590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39698045631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39698045646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39698045636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000096</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">-1524.39698046</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">1.516973349140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.636757974949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.552592304381e+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=      470276 IEndB=      470276 NGot=   939524096 MDV=   939219843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939219843 LenY=   939070406</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="386">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
                     <array dataType="xsd:string" dictRef="x:label" size="386">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="386">-18.775304 -18.775299 -18.775179 -18.775178 -14.068598 -14.068597 -10.033621 -10.033617 -10.033534 -10.033533 -9.956633 -9.956628 -9.945632 -9.945630 -9.945325 -9.945324 -9.941091 -9.941090 -9.941070 -9.941069 -9.940180 -9.940179 -9.939895 -9.939894 -9.918411 -9.918409 -9.910082 -9.910077 -9.909404 -9.909388 -9.908962 -9.907738 -9.907734 -9.905446 -9.905439 -0.991855 -0.991850 -0.975555 -0.975551 -0.893473 -0.893469 -0.817357 -0.817142 -0.788450 -0.780105 -0.745222 -0.734753 -0.713241 -0.713239 -0.706814 -0.681083 -0.680843 -0.676437 -0.641210 -0.622209 -0.622203 -0.610362 -0.589150 -0.573333 -0.573310 -0.554839 -0.546081 -0.544806 -0.539614 -0.520702 -0.515436 -0.483510 -0.482942 -0.473898 -0.473496 -0.443540 -0.441057 -0.439441 -0.438731 -0.433150 -0.424592 -0.419133 -0.418103 -0.417527 -0.415338 -0.413365 -0.400653 -0.393444 -0.393284 -0.386848 -0.384036 -0.384018 -0.382888 -0.376920 -0.373349 -0.361977 -0.361366 -0.360395 -0.352840 -0.351526 -0.349160 -0.346258 -0.338922 -0.337724 -0.336123 -0.325986 -0.322789 -0.318598 -0.304610 -0.301711 -0.273630 -0.266986 -0.260309 -0.259561 -0.259483 -0.259458 -0.248899 -0.248332 -0.229303 -0.228543 -0.228410 -0.226290 -0.213383 -0.204343 -0.126977 -0.126975 -0.086206 -0.085566 -0.044601 -0.043273 -0.039857 -0.033588 -0.025553 -0.025469 0.014173 0.014677 0.079259 0.081768 0.087597 0.087647 0.091801 0.093311 0.095455 0.095503 0.106526 0.108214 0.108877 0.111246 0.113853 0.115550 0.121414 0.126524 0.126574 0.135431 0.146204 0.146529 0.148910 0.150967 0.152135 0.152450 0.157026 0.158623 0.172051 0.172056 0.181175 0.181563 0.184682 0.186774 0.189726 0.199160 0.206313 0.210649 0.211172 0.216785 0.220007 0.222658 0.228711 0.230165 0.235388 0.236903 0.248601 0.251603 0.258443 0.258577 0.265816 0.266637 0.272808 0.276211 0.277107 0.282017 0.283563 0.287232 0.289913 0.290415 0.296417 0.300232 0.306954 0.310017 0.314602 0.316814 0.318823 0.323732 0.325619 0.329609 0.330201 0.333553 0.338284 0.341680 0.343365 0.343456 0.346125 0.349410 0.351007 0.355452 0.355867 0.356395 0.364784 0.368086 0.370509 0.374990 0.380859 0.382279 0.384535 0.388572 0.392772 0.400689 0.401900 0.402111 0.403862 0.409052 0.410487 0.415255 0.422697 0.422810 0.427421 0.428078 0.429354 0.436040 0.441719 0.442786 0.444448 0.447077 0.455316 0.455910 0.462009 0.475243 0.475892 0.481507 0.484269 0.494728 0.503409 0.512761 0.519219 0.519767 0.520850 0.532283 0.535405 0.535689 0.540817 0.546545 0.557291 0.585524 0.590214 0.593178 0.594579 0.600664 0.606108 0.606675 0.619348 0.623386 0.629435 0.635521 0.637162 0.651570 0.660867 0.665587 0.675065 0.687731 0.690094 0.692395 0.693144 0.696738 0.725077 0.729690 0.744745 0.752740 0.759688 0.768128 0.768735 0.781312 0.788582 0.798720 0.802303 0.806330 0.824696 0.833414 0.846523 0.854559 0.870337 0.891900 0.895031 0.900073 0.906640 0.910071 0.925671 0.929770 0.932300 0.936639 0.948404 0.951991 0.953939 0.957671 0.981521 0.987857 0.990521 0.995824 0.998490 1.003166 1.015749 1.027674 1.035959 1.036683 1.057875 1.059530 1.066200 1.076811 1.093265 1.093634 1.117202 1.118735 1.138010 1.155969 1.156473 1.170735 1.172049 1.187999 1.189036 1.216841 1.233202 1.241669 1.249713 1.259466 1.260566 1.366980 1.399040 1.415884 1.434918 1.434973 1.462674 1.469946 1.491278 1.496628 1.663147 1.663441 1.715525 1.715602 22.235889 22.260018 22.329747 22.377852 22.464235 22.464294 22.539897 22.546727 22.547093 22.553883 22.554926 22.555055 22.567800 22.571470 22.578485 22.579885 22.625986 22.636509 22.660728 22.661576 22.667238 22.667339 22.693349 22.726270 22.731999 22.766396 22.766539 22.781019 22.786328 31.506920 31.507923 41.524355 41.524397 41.548138 41.548148</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="386">29.116758 29.116758 29.116749 29.116750 22.044490 22.044498 15.955122 15.955102 15.955957 15.955976 15.956576 15.956672 15.950810 15.950862 15.950831 15.950831 15.953880 15.953888 15.955620 15.955615 15.956140 15.956142 15.956261 15.956261 15.955450 15.955637 15.953903 15.954229 15.954035 15.954175 15.955603 15.954302 15.954533 15.954111 15.954179 2.405767 2.405769 2.665787 2.665791 2.177227 2.177225 1.542149 1.544938 1.494201 1.521413 1.551599 1.612786 1.670012 1.670012 1.626710 1.618426 1.608407 1.725903 1.578788 1.939123 1.938824 1.609982 1.640026 1.486633 1.483618 1.611851 1.566880 1.572418 1.551404 1.324434 1.312970 1.253336 1.298602 1.540010 1.547811 1.449111 1.503805 1.362777 1.360604 1.448441 1.417078 1.515097 1.398721 1.312219 1.282608 1.258705 1.379697 1.999340 2.047242 1.452703 2.018707 2.101872 1.393639 1.532212 1.454066 1.485128 1.688216 1.332664 1.302775 1.469232 1.321563 1.237753 1.436639 1.501594 1.355615 1.346164 1.215188 1.476136 1.368967 1.489835 1.755598 1.857101 1.362943 1.282138 1.253626 1.262955 2.179128 2.209724 1.323053 2.418258 2.445774 1.290576 1.491825 1.458322 1.931789 1.931809 1.548844 1.550488 1.350250 1.546429 1.528544 1.476609 1.732007 1.729736 2.174462 2.160530 1.551624 1.552904 1.557529 1.534990 1.369145 1.480403 1.894388 1.889873 1.376586 1.221903 1.490023 1.715619 1.306473 1.847002 1.976827 1.266777 1.272464 1.330416 1.284361 1.441950 1.559091 1.681048 1.688462 1.255475 1.709611 1.733293 1.606349 1.636511 1.474383 1.327120 1.514879 1.423384 1.611158 1.630639 1.194851 1.641588 1.672733 1.421922 1.524227 1.384394 1.410696 1.433083 1.375058 1.360424 1.264952 1.333293 1.333398 1.326447 1.579134 1.919736 1.669726 1.405097 1.371299 1.495419 1.489731 1.432606 1.473999 1.420454 1.367131 1.399537 1.914216 2.242327 1.977063 1.878072 1.614921 1.930422 1.974222 2.066279 1.714044 1.891335 1.721988 1.663469 1.591167 1.617210 1.486070 1.512885 1.600445 1.579067 1.634308 1.674554 1.718501 1.888909 1.732789 1.761153 1.646923 1.769173 1.538499 1.506203 1.871552 2.011742 1.768722 2.130634 2.238912 2.002382 2.134792 1.767952 2.292272 2.049176 2.055281 2.387384 2.150533 1.862527 1.949709 1.992644 1.869229 1.965205 1.916492 1.885277 1.950036 1.906891 1.724835 1.892935 1.943989 2.156444 2.084018 2.030404 2.571222 1.907673 2.216824 2.477355 2.583713 1.847685 2.498850 2.151494 2.098167 2.017984 3.013341 2.225412 3.152611 2.264138 2.749570 2.127399 2.734709 3.029625 2.840747 2.694811 2.692784 2.138498 2.265059 2.675675 2.311847 1.848370 2.740610 2.400241 2.588975 2.033540 2.466577 2.386870 2.415820 2.221455 2.421460 2.423616 2.522657 2.595017 2.544010 2.062836 2.357396 2.322961 2.452672 2.390405 2.699541 2.592270 2.707888 2.802975 2.778261 2.870972 2.836072 2.775011 2.819732 2.807271 2.601237 2.798771 2.820873 2.837543 2.878058 2.879461 2.986163 2.927656 2.795828 2.895079 3.027502 3.166822 3.078288 3.069105 2.922737 2.890077 3.050271 3.105672 2.866952 3.082567 2.741212 2.737240 3.037284 3.013412 2.758807 2.726774 2.717579 2.896717 2.911740 2.920616 2.935246 2.610996 2.599048 2.644740 2.664269 2.734209 2.721390 3.053721 2.810399 2.846839 2.869395 2.869388 3.942750 3.232453 3.108627 3.614549 5.159821 5.157396 5.211066 5.210695 57.410882 57.410054 57.408827 57.405983 57.406404 57.406424 57.413159 57.411157 57.411179 57.405835 57.403548 57.403800 57.397244 57.400579 57.408093 57.409433 57.401775 57.394188 57.398565 57.398121 57.393621 57.393598 57.386074 57.399345 57.398284 57.386628 57.386601 57.381486 57.384350 80.072652 80.072663 105.843542 105.843539 105.842316 105.842319</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.516973349140D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11888.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  8 07:03:45 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="386">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="386">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="386">1.13254 0.85912 0.97950 0.85702 1.21709 1.07586 1.07473 0.38865 0.36525 0.23541 1.13254 0.85911 0.97962 0.85710 1.21995 1.08109 1.06639 0.38661 0.37372 0.22748 1.13254 0.85912 0.97950 0.85702 1.21700 1.07595 1.07472 0.38868 0.36523 0.23542 1.13254 0.85911 0.97961 0.85710 1.21978 1.08126 1.06641 0.38649 0.37387 0.22751 1.15924 0.83093 0.82205 0.76361 1.01587 1.08695 0.96930 0.24267 0.38165 0.08865 1.15924 0.83093 0.82205 0.76360 1.01572 1.08712 0.96929 0.24256 0.38172 0.08870 1.17421 0.81410 0.71814 0.73657 0.86146 0.89423 0.94147 0.09808 0.17712 0.30778 1.17441 0.81398 0.75597 0.40376 0.87688 0.84713 0.85126 -0.06545 -0.06645 -0.12067 1.17441 0.81398 0.75597 0.40376 0.87690 0.84718 0.85119 -0.06550 -0.06663 -0.12043 1.17435 0.81411 0.76012 0.32977 0.80989 0.85388 0.91803 -0.08383 -0.02216 -0.03441 1.17435 0.81411 0.76011 0.32980 0.80987 0.85396 0.91799 -0.08389 -0.02232 -0.03422 1.17430 0.81376 0.75062 0.49716 0.87840 0.82253 0.92479 0.02542 0.15858 -0.22581 1.17430 0.81376 0.75061 0.49737 0.87887 0.82415 0.92244 0.03692 0.14580 -0.22454 1.17430 0.81376 0.75062 0.49715 0.87832 0.82261 0.92478 0.02567 0.15829 -0.22575 1.17430 0.81376 0.75061 0.49737 0.87879 0.82426 0.92242 0.03723 0.14543 -0.22444 1.17454 0.81383 0.79156 0.24781 0.85657 0.78361 0.84316 0.16491 0.15317 0.10590 1.17454 0.81383 0.79157 0.24736 0.85636 0.77990 0.84702 0.15397 0.17197 0.09993 1.17454 0.81383 0.79157 0.24781 0.85647 0.78372 0.84314 0.16496 0.15307 0.10588 1.17454 0.81383 0.79158 0.24738 0.85637 0.77993 0.84699 0.15382 0.17195 0.09998 1.17438 0.81401 0.74926 0.57641 0.89083 0.86299 0.86236 0.11926 0.22227 0.19660 1.17438 0.81401 0.74925 0.57642 0.89086 0.86304 0.86228 0.11922 0.22227 0.19662 1.17437 0.81399 0.74949 0.57428 0.90486 0.85249 0.86094 0.13137 0.12002 0.20111 1.17437 0.81399 0.74949 0.57427 0.90489 0.85254 0.86087 0.13133 0.12003 0.20118 1.17436 0.81402 0.75190 0.55886 0.91516 0.83711 0.86866 0.15365 0.10973 0.16884 1.17436 0.81402 0.75190 0.55889 0.91520 0.83714 0.86859 0.15356 0.10973 0.16895 1.17436 0.81402 0.75252 0.55914 0.88300 0.87300 0.86522 0.04613 0.21704 0.16720 1.17436 0.81402 0.75252 0.55916 0.88303 0.87305 0.86514 0.04613 0.21708 0.16719 1.17439 0.81402 0.75537 0.55945 0.86289 0.78589 0.95981 0.08984 0.16626 0.18237 1.17439 0.81402 0.75539 0.55957 0.86323 0.78517 0.96010 0.08825 0.16712 0.18296 1.17439 0.81402 0.75537 0.55945 0.86271 0.78610 0.95978 0.08998 0.16610 0.18238 1.17439 0.81402 0.75539 0.55957 0.86302 0.78541 0.96007 0.08841 0.16695 0.18296 1.17444 0.81414 0.75932 0.52617 0.88355 0.79284 0.91777 0.14755 0.19469 0.00142 1.17444 0.81414 0.75934 0.52614 0.88270 0.79558 0.91585 0.14200 0.20957 -0.00795 1.17444 0.81414 0.75932 0.52617 0.88337 0.79305 0.91775 0.14776 0.19445 0.00146 1.17444 0.81414 0.75934 0.52614 0.88249 0.79582 0.91582 0.14204 0.20951 -0.00793 0.51011 0.25972 0.51011 0.25972 0.51589 0.24820 0.51589 0.24820 0.51443 0.23882 0.51443 0.23881 0.51220 0.21921 0.51220 0.21918 0.51218 0.21909 0.51216 0.21907 0.51064 0.21815 0.51063 0.21807 0.51064 0.21815 0.51063 0.21807 0.51414 0.24606 0.51413 0.24607 0.51414 0.24606 0.51413 0.24607</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 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="53">-0.185167 -0.183618 -0.185179 -0.183698 -0.360928 -0.360934 -0.723156 0.529174 0.529165 0.480253 0.480256 0.180255 0.180318 0.180252 0.180271 0.064928 0.063536 0.065006 0.063639 -0.468375 -0.468358 -0.382920 -0.382953 -0.352293 -0.352345 -0.351645 -0.351683 -0.350291 -0.350191 -0.350279 -0.350194 -0.211913 -0.211805 -0.211911 -0.211804 0.230163 0.230163 0.235907 0.235906 0.246756 0.246761 0.268588 0.268616 0.268736 0.268775 0.271203 0.271299 0.271205 0.271298 0.239802 0.239802 0.239801 0.239802</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">-2.07828441e-04 1.03899777e+00 -1.13993995e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0005 2.6409 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6409</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.3890 -182.3236 -213.7345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0131 7.0311 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">57.0933 -12.8412 -44.2521 0.0131 7.0311 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.4200 -11.1456 -0.0146 0.1162 401.6005 -0.0152 -0.0497 16.4719 -0.0181 -12.2108</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28159.9806 -3247.4982 -2131.1121 0.8335 -210.4258 0.5845 0.0159 -706.4512 0.2528 -6069.4462 -6742.4779 -791.0786 0.2953 -183.1170 0.1432</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1524.3969805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.875E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.498E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">42.4475024,-9.5471417,-32.9003607,0.0097039,5.2274637,0.0082981</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C29H18N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0002078 1.0389978 -0.000114</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.32776419"
                        y3="-0.06284158"
                        z3="-2.54179997">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014289 0.000022866 0.000037606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000051518 0.000074803 -0.000058038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022436 0.000000170 -0.000044097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000052448 -0.000057086 0.000037543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008236 0.000066382 0.000007732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000061968 -0.000046531 -0.000010201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000206 0.000019235 0.000000585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002561 -0.000012984 -0.000003162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001901 -0.000013957 -0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032244 0.000016908 0.000000293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015157 -0.000018349 -0.000003048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003744 0.000009191 0.000012271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000039229 0.000067508 -0.000022565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018859 -0.000015592 -0.000016850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000040343 -0.000053549 0.000008017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023541 -0.000034698 -0.000073769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000085856 -0.000223075 0.000102679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000062459 0.000020008 0.000076047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000144205 0.000163617 -0.000063223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000543 -0.000000558 -0.000016735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000895 0.000001092 0.000020097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023883 -0.000011765 0.000012531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000026900 -0.000012271 -0.000005842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022038 -0.000007695 0.000003935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020284 -0.000004815 -0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000041476 0.000002973 -0.000008315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000025871 0.000016694 -0.000001999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006550 -0.000014480 0.000003250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016877 0.000018915 0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002151 -0.000004421 -0.000002363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002833 -0.000005158 -0.000003361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009799 0.000001379 -0.000007971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010586 0.000001499 0.000012844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009346 0.000004241 0.000006695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006083 0.000011843 -0.000011457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006306 -0.000001205 0.000000883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007069 -0.000001213 -0.000001074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002425 -0.000001645 -0.000001372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002832 -0.000001691 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000007318 0.000002690 0.000003055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000007405 0.000002754 -0.000002430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001359 -0.000000714 0.000003742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002370 0.000002281 -0.000001849</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <scalar units="unit:dalton">440.3212999999996</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H18N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h1-16H,17H2">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000261847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H18N2O4)]</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>
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                      id="zmat"
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                        id="a40"
                        x3="-0.75573"
                        y3="-1.01295"
                        z3="1.59269"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.75641"
                        y3="-1.01237"
                        z3="-1.59263"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.26414"
                        y3="-2.14339"
                        z3="-1.79692"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.26474"
                        y3="-2.14544"
                        z3="1.79619"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.8863"
                        y3="0.27707"
                        z3="1.54159"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.88734"
                        y3="0.27707"
                        z3="-1.54102"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.89831"
                        y3="1.49589"
                        z3="-2.78738"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.82382"
                        y3="1.88163"
                        z3="2.26625"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.89907"
                        y3="1.49489"
                        z3="2.78756"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.82212"
                        y3="1.88462"
                        z3="-2.26573"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.74137"
                        y3="2.73678"
                        z3="-1.56275"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.70529"
                        y3="2.92519"
                        z3="0.92222"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.74025"
                        y3="2.73882"
                        z3="1.56319"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.70292"
                        y3="2.92927"
                        z3="-0.9216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
               </bondArray>
               <formula concise="C29H18N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.3212999999996</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/C29H18N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h1-16H,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,34,35,28,29,30,31,20,22,21,23,24,26,25,27,7,8,9,10,11,12,13,14,15,16,17,18,19,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33,34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.1,33.1,34.1,35.1/rA:53O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s6;;s12;;s14;s1s5s12;s2s5s13;s3s6s14;s4s6s15;s8;s9;s8;s9;s10s20;s11s21;s10s22;s11s23;s12;s13;s14;s15;s28;s29s32;s30;s31s34;s7;s7;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/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-28172.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=000261847-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">000261847</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="53">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="53">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000211 0.000040 0.029292 0.011705</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">-1.258261e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3042.7953636554</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">386</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">912</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">386</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">119</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">119</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C29H18N2O4</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="5.42411"
                                 y3="0.051668"
                                 z3="-2.329485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.172072"
                                 y3="-0.296729"
                                 z3="2.390455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.42568"
                                 y3="0.055767"
                                 z3="2.329393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.171049"
                                 y3="-0.299514"
                                 z3="-2.389893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.952053"
                                 y3="0.086688"
                                 z3="0.027505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.952776"
                                 y3="0.088034"
                                 z3="-0.027488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.00005"
                                 y3="3.13595"
                                 z3="-0.001399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.288829"
                                 y3="2.316327"
                                 z3="-0.010337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.288948"
                                 y3="2.316679"
                                 z3="0.008354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.724062"
                                 y3="0.837275"
                                 z3="0.016811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.724568"
                                 y3="0.838255"
                                 z3="-0.017333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.896694"
                                 y3="-1.02808"
                                 z3="-0.660324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.819756"
                                 y3="-1.135483"
                                 z3="0.7461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.897012"
                                 y3="-1.026976"
                                 z3="0.661078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.819419"
                                 y3="-1.13627"
                                 z3="-0.745168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.716834"
                                 y3="-0.251846"
                                 z3="-1.148521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.587172"
                                 y3="-0.432051"
                                 z3="1.215116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.717971"
                                 y3="-0.249119"
                                 z3="1.148675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.587662"
                                 y3="-0.431765"
                                 z3="-1.214741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.332049"
                                 y3="2.612699"
                                 z3="-0.920711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.332149"
                                 y3="2.614334"
                                 z3="0.918334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.489594"
                                 y3="1.259095"
                                 z3="0.913919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.489957"
                                 y3="1.258526"
                                 z3="-0.914794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.543848"
                                 y3="1.891064"
                                 z3="-0.911283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.544148"
                                 y3="1.893025"
                                 z3="0.909609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.687487"
                                 y3="0.519889"
                                 z3="0.93107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.688052"
                                 y3="0.519636"
                                 z3="-0.931217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.955449"
                                 y3="-1.597709"
                                 z3="-1.383332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.79985"
                                 y3="-1.815628"
                                 z3="1.484542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.955439"
                                 y3="-1.596714"
                                 z3="1.384479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.798385"
                                 y3="-1.818694"
                                 z3="-1.483008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.95298"
                                 y3="-2.289083"
                                 z3="-0.647754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.87654"
                                 y3="-2.395973"
                                 z3="0.764692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.951904"
                                 y3="-2.290256"
                                 z3="0.649498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-8.874732"
                                 y3="-2.399169"
                                 z3="-0.762753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.001232"
                                 y3="3.803734"
                                 z3="0.883178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.001505"
                                 y3="3.80285"
                                 z3="-0.886641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.200606"
                                 y3="3.422437"
                                 z3="-1.648614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.200536"
                                 y3="3.424836"
                                 z3="1.645353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.692396"
                                 y3="1.002925"
                                 z3="1.620985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.692797"
                                 y3="1.001396"
                                 z3="-1.621553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.331903"
                                 y3="2.132419"
                                 z3="-1.627789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.332197"
                                 y3="2.135408"
                                 z3="1.625769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.82332"
                                 y3="-0.287088"
                                 z3="1.654417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.824105"
                                 y3="-0.288051"
                                 z3="-1.653742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.00235"
                                 y3="-1.5071"
                                 z3="-2.472926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.72838"
                                 y3="-1.891373"
                                 z3="2.573931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.002826"
                                 y3="-1.504673"
                                 z3="2.473932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.726422"
                                 y3="-1.89588"
                                 z3="-2.572263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.795619"
                                 y3="-2.747611"
                                 z3="-1.176121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.661453"
                                 y3="-2.935297"
                                 z3="1.30554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.794235"
                                 y3="-2.748979"
                                 z3="1.178189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.658824"
                                 y3="-2.940155"
                                 z3="-1.303137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                        </bondArray>
                        <formula concise="C29H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3212999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H18N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h1-16H,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,34,35,28,29,30,31,20,22,21,23,24,26,25,27,7,8,9,10,11,12,13,14,15,16,17,18,19,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(32,33,34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.1,33.1,34.1,35.1/rA:53O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s6;;s12;;s14;s1s5s12;s2s5s13;s3s6s14;s4s6s15;s8;s9;s8;s9;s10s20;s11s21;s10s22;s11s23;s12;s13;s14;s15;s28;s29s32;s30;s31s34;s7;s7;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2742766 0.0326017 0.0317219</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= 30381 NPrTT= 158992 LenC2= 19739 LenP2D= 59833.</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= 386 RedAO= T EigKep= 5.56D-04 NBF= 386</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</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= 340 341 341 342 342 MxSgAt= 53 MxSgA2= 53.</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">-1523.75685252263</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.87632814502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119475622394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.18442044805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308092303029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1522.71655402953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.467866418522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.27915544076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.562601411228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.38163361435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102478173589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39577128073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014137666384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39648828340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000717002672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39656003894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071755543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39699763357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437594630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701280195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015168378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39699702505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015776900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701592847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018903414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701673146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000802989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701673541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701673605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701673625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.39701673623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1524.39701674</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.516973216943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.636757731382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.552592134047e+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=      470908 IEndB=      470908 NGot=   939524096 MDV=   939219211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939219211 LenY=   939069774</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 939523176 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= 520000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 3.18D-14 1.00D-09 XBig12= 1.06D+03 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 3.18D-14 1.00D-09 XBig12= 5.42D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 3.18D-14 1.00D-09 XBig12= 1.76D+00 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 3.18D-14 1.00D-09 XBig12= 2.04D-03 4.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.18D-14 1.00D-09 XBig12= 3.38D-07 3.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 3.18D-14 1.00D-09 XBig12= 1.64D-11 3.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.18D-14 1.00D-09 XBig12= 7.33D-15 7.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 805 with 162 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 367.50 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">529.810 0.018 260.782 -24.179 0.068 311.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">793.638 0.007 476.676 -80.859 0.351 857.455</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">PT10904.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  8 07:49:27 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-18.77530 -18.77530 -18.77518 -18.77518 -14.06860 -14.06859 -10.03362 -10.03362 -10.03353 -10.03353 -9.95664 -9.95663 -9.94563 -9.94563 -9.94533 -9.94533 -9.94109 -9.94109 -9.94107 -9.94107 -9.94018 -9.94018 -9.93990 -9.93989 -9.91841 -9.91841 -9.91009 -9.91008 -9.90941 -9.90939 -9.90896 -9.90774 -9.90774 -9.90545 -9.90544 -0.99185 -0.99185 -0.97555 -0.97555 -0.89347 -0.89347 -0.81736 -0.81714 -0.78846 -0.78011 -0.74522 -0.73476 -0.71324 -0.71324 -0.70682 -0.68108 -0.68084 -0.67644 -0.64121 -0.62221 -0.62220 -0.61036 -0.58915 -0.57333 -0.57331 -0.55484 -0.54608 -0.54481 -0.53961 -0.52070 -0.51544 -0.48352 -0.48295 -0.47390 -0.47350 -0.44354 -0.44106 -0.43944 -0.43873 -0.43315 -0.42459 -0.41913 -0.41810 -0.41753 -0.41534 -0.41337 -0.40066 -0.39344 -0.39328 -0.38685 -0.38403 -0.38402 -0.38289 -0.37692 -0.37335 -0.36198 -0.36137 -0.36039 -0.35284 -0.35153 -0.34916 -0.34626 -0.33892 -0.33772 -0.33612 -0.32599 -0.32279 -0.31860 -0.30461 -0.30171 -0.27363 -0.26699 -0.26031 -0.25956 -0.25948 -0.25946 -0.24890 -0.24833 -0.22931 -0.22854 -0.22841 -0.22629 -0.21338 -0.20434</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.12698 -0.12697 -0.08621 -0.08557 -0.04460 -0.04327 -0.03986 -0.03359 -0.02555 -0.02547 0.01417 0.01468 0.07925 0.08176 0.08760 0.08765 0.09180 0.09331 0.09546 0.09550 0.10652 0.10821 0.10888 0.11125 0.11385 0.11555 0.12141 0.12652 0.12657 0.13543 0.14620 0.14653 0.14891 0.15097 0.15213 0.15245 0.15702 0.15862 0.17205 0.17205 0.18117 0.18156 0.18467 0.18676 0.18972 0.19916 0.20631 0.21065 0.21117 0.21678 0.22000 0.22265 0.22870 0.23015 0.23537 0.23690 0.24860 0.25160 0.25845 0.25857 0.26582 0.26664 0.27280 0.27620 0.27709 0.28202 0.28354 0.28724 0.28991 0.29041 0.29641 0.30023 0.30695 0.31001 0.31460 0.31681 0.31882 0.32373 0.32562 0.32961 0.33019 0.33356 0.33828 0.34168 0.34337 0.34346 0.34612 0.34941 0.35099 0.35545 0.35586 0.35639 0.36478 0.36809 0.37051 0.37498 0.38085 0.38227 0.38453 0.38856 0.39276 0.40069 0.40190 0.40211 0.40386 0.40905 0.41048 0.41525 0.42270 0.42281 0.42741 0.42808 0.42936 0.43603 0.44171 0.44278 0.44444 0.44707 0.45531 0.45592 0.46201 0.47524 0.47589 0.48151 0.48427 0.49472 0.50341 0.51277 0.51923 0.51977 0.52085 0.53228 0.53541 0.53569 0.54081 0.54654 0.55729 0.58552 0.59022 0.59318 0.59458 0.60066 0.60611 0.60667 0.61935 0.62338 0.62943 0.63552 0.63716 0.65156 0.66086 0.66559 0.67506 0.68773 0.69009 0.69238 0.69314 0.69673 0.72507 0.72969 0.74475 0.75274 0.75968 0.76813 0.76874 0.78132 0.78859 0.79872 0.80231 0.80634 0.82470 0.83341 0.84652 0.85455 0.87033 0.89190 0.89503 0.90007 0.90664 0.91008 0.92567 0.92977 0.93231 0.93664 0.94840 0.95199 0.95395 0.95767 0.98152 0.98786 0.99052 0.99582 0.99848 1.00316 1.01574 1.02766 1.03596 1.03668 1.05787 1.05951 1.06620 1.07681 1.09325 1.09362 1.11722 1.11876 1.13800 1.15597 1.15647 1.17073 1.17204 1.18801 1.18905 1.21684 1.23320 1.24167 1.24971 1.25946 1.26056 1.36699 1.39904 1.41588 1.43492 1.43497 1.46268 1.46995 1.49128 1.49663 1.66314 1.66343 1.71552 1.71560 22.23589 22.26002 22.32974 22.37785 22.46423 22.46429 22.53990 22.54673 22.54709 22.55388 22.55493 22.55505 22.56780 22.57147 22.57848 22.57988 22.62598 22.63651 22.66073 22.66158 22.66724 22.66734 22.69335 22.72626 22.73199 22.76639 22.76654 22.78102 22.78632 31.50692 31.50793 41.52436 41.52440 41.54814 41.54815</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 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="53">-0.185191 -0.183611 -0.185202 -0.183691 -0.360883 -0.360891 -0.723082 0.529218 0.529206 0.480211 0.480213 0.180208 0.180386 0.180207 0.180338 0.064986 0.063523 0.065064 0.063626 -0.468368 -0.468350 -0.382972 -0.383003 -0.352384 -0.352435 -0.351590 -0.351627 -0.350284 -0.350243 -0.350273 -0.350246 -0.211898 -0.211817 -0.211897 -0.211814 0.230144 0.230145 0.235912 0.235911 0.246752 0.246756 0.268587 0.268615 0.268740 0.268778 0.271205 0.271308 0.271208 0.271307 0.239797 0.239803 0.239797 0.239803</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.185191 -0.183611 -0.185202 -0.183691 -0.360883 -0.360891 -0.262793 0.529218 0.529206 0.480211 0.480213 0.180208 0.180386 0.180207 0.180338 0.064986 0.063523 0.065064 0.063626 -0.232456 -0.232439 -0.136220 -0.136247 -0.083796 -0.083820 -0.082850 -0.082849 -0.079079 -0.078935 -0.079065 -0.078940 0.027899 0.027986 0.027900 0.027988</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">2.13873504e-04 -1.03917820e+00 2.01169874e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.29809571e+02 1.79733444e-02 2.60782416e+02 -2.41790594e+01 6.83170106e-02 3.11913422e+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">-1.5787 -0.0010 0.0005 0.0011 1.7702 5.1472 8.4686 10.3825 14.5596</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">8.2757 10.3468 14.5595 32.7383 45.8890 46.4485 52.8851 58.0803 83.4122 121.3353 133.6186 134.3328 137.6178 164.6041 167.5901 195.0375 205.8401 216.9705 239.5432 255.4678 255.8143 291.1413 324.2297 345.0989 346.9216 354.2310 358.8909 392.1194 398.4001 405.2412 407.1360 426.0313 427.9184 452.6076 452.6244 511.5566 518.0435 524.2564 524.3981 543.4130 557.2885 587.0497 612.7063 633.5360 633.5833 656.5889 656.6040 675.0271 681.2293 692.7761 695.3095 709.4216 710.1974 721.2075 729.7643 782.2744 783.5693 784.1204 794.2198 795.9806 807.5473 818.8817 833.9964 835.0035 837.5153 844.7270 849.4522 864.8067 868.3653 906.5687 906.5806 931.1133 956.8385 967.4702 972.8129 972.8406 974.9361 974.9481 1006.7887 1006.7946 1008.0562 1008.1006 1014.0607 1014.4580 1035.6962 1036.7395 1077.2879 1077.3935 1095.2471 1096.3988 1126.7302 1132.5765 1171.9735 1172.0136 1172.8949 1172.9301 1186.3147 1197.4442 1199.4096 1205.6908 1224.4361 1232.2861 1232.5323 1282.2548 1282.2611 1290.2838 1322.4464 1330.7084 1332.2963 1333.6383 1380.1444 1381.9168 1417.3778 1417.5253 1418.5446 1418.6674 1453.7169 1453.7217 1456.8295 1456.9266 1460.7691 1507.9220 1509.4916 1579.8675 1585.6151 1615.8216 1615.8671 1617.8155 1618.4596 1622.3420 1624.5295 1628.9534 1629.4907 1676.9093 1677.2509 2971.9532 3018.2659 3126.3682 3126.4888 3136.1760 3136.2809 3140.6588 3140.6668 3154.3738 3154.3809 3166.0644 3166.0694 3175.6284 3175.6500 3184.7133 3184.7331 3187.6807 3187.7428</array>
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</module>
