<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113167</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-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.4958"
                        y3="3.1168"
                        z3="-0.0068"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.4958"
                        y3="-3.1168"
                        z3="-0.0102"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1620"
                        y3="1.8233"
                        z3="-0.0110"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.1620"
                        y3="-1.8233"
                        z3="-0.0058"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.5595"
                        y3="0.9960"
                        z3="-0.0011"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.5595"
                        y3="-0.9960"
                        z3="-0.0070"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.0528"
                        y3="-0.3257"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.0528"
                        y3="0.3257"
                        z3="-0.0006"/>
                  <atom elementType="C" id="a9" x3="7.3929" y3="0.1442" z3="0.0040"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.3929"
                        y3="-0.1442"
                        z3="0.0046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.9702"
                        y3="0.5909"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.9701"
                        y3="-0.5910"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.8059"
                        y3="-1.7184"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.8060"
                        y3="1.7183"
                        z3="-0.0041"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6423"
                        y3="0.0982"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6423"
                        y3="-0.0982"
                        z3="-0.0060"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.6575"
                        y3="1.5324"
                        z3="0.0079"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.6575"
                        y3="-1.5324"
                        z3="0.0081"/>
                  <atom elementType="C"
                        id="a19"
                        x3="8.4700"
                        y3="-0.7741"
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                        x3="-8.4700"
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                        id="a21"
                        x3="-3.4235"
                        y3="1.2822"
                        z3="-0.0090"/>
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                        id="a22"
                        x3="3.4235"
                        y3="-1.2821"
                        z3="-0.0038"/>
                  <atom elementType="C"
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                        x3="4.4870"
                        y3="-2.1829"
                        z3="-0.0044"/>
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                        x3="-4.4870"
                        y3="2.1830"
                        z3="-0.0083"/>
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                        x3="5.2682"
                        y3="1.9675"
                        z3="0.0050"/>
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                        id="a26"
                        x3="-5.2681"
                        y3="-1.9675"
                        z3="0.0022"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.3550"
                        y3="0.5120"
                        z3="-0.0039"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.3550"
                        y3="-0.5119"
                        z3="-0.0078"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.0840"
                        y3="0.9509"
                        z3="-0.0085"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.0840"
                        y3="-0.9509"
                        z3="-0.0062"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.8843"
                        y3="-2.6129"
                        z3="-0.0026"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.8842"
                        y3="2.6129"
                        z3="-0.0029"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.5857"
                        y3="2.4300"
                        z3="0.0083"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.5857"
                        y3="-2.4300"
                        z3="0.0067"/>
                  <atom elementType="C"
                        id="a35"
                        x3="8.1991"
                        y3="-2.1472"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-8.1991"
                        y3="2.1473"
                        z3="0.0020"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.1720"
                        y3="1.4142"
                        z3="-0.0063"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-0.1721"
                        y3="-1.4142"
                        z3="-0.0082"/>
                  <atom elementType="C"
                        id="a39"
                        x3="8.9855"
                        y3="1.9837"
                        z3="0.0116"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-8.9855"
                        y3="-1.9837"
                        z3="0.0136"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.7876"
                        y3="-0.2935"
                        z3="0.0063"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-9.7875"
                        y3="0.2935"
                        z3="0.0112"/>
                  <atom elementType="C"
                        id="a43"
                        x3="10.0424"
                        y3="1.0761"
                        z3="0.0107"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-10.0425"
                        y3="-1.0762"
                        z3="0.0153"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.2805"
                        y3="-3.2517"
                        z3="-0.0067"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.2806"
                        y3="3.2518"
                        z3="-0.0105"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.4722"
                        y3="2.7097"
                        z3="0.0056"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.4720"
                        y3="-2.7098"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.7121"
                        y3="-3.6874"
                        z3="-0.0051"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.7119"
                        y3="3.6875"
                        z3="-0.0056"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.7621"
                        y3="3.5038"
                        z3="0.0112"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.7620"
                        y3="-3.5037"
                        z3="0.0095"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.0104"
                        y3="-2.8722"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.0104"
                        y3="2.8723"
                        z3="0.0029"/>
                  <atom elementType="H"
                        id="a55"
                        x3="9.2089"
                        y3="3.0485"
                        z3="0.0149"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.2088"
                        y3="-3.0485"
                        z3="0.0167"/>
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                        id="a57"
                        x3="10.6290"
                        y3="-0.9832"
                        z3="0.0058"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-10.6290"
                        y3="0.9831"
                        z3="0.0125"/>
                  <atom elementType="H"
                        id="a59"
                        x3="11.0669"
                        y3="1.4369"
                        z3="0.0134"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.0670"
                        y3="-1.4370"
                        z3="0.0196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
               </bondArray>
               <formula concise="C 38 H 16 Cl 2 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">587.3247999999999</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/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/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-24723.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=000113167.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="60">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 35 36 39 39 40 40 41 41 42 42 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">37 38 21 29 22 30 15 27 16 28 9 11 13 10 12 14 17 19 18 20 15 25 16 26 23 31 24 32 22 21 33 39 34 40 35 41 36 42 24 23 45 46 33 47 34 48 30 37 29 38 37 38 35 49 36 50 51 52 53 54 43 55 44 56 43 57 44 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.7331 1.7331 1.3727 1.3868 1.3727 1.3868 1.4066 1.2981 1.4066 1.2981 1.4201 1.4185 1.4144 1.4201 1.4187 1.4143 1.4132 1.4154 1.4132 1.4154 1.4164 1.4085 1.4163 1.4084 1.3983 1.4011 1.3985 1.401 1.3975 1.3976 1.398 1.4026 1.398 1.4026 1.3996 1.4025 1.3998 1.4024 1.3937 1.3937 1.0886 1.0885 1.3963 1.0883 1.3964 1.0885 1.4878 1.4878 1.4877 1.4877 1.3387 1.3388 1.3948 1.0882 1.3949 1.0883 1.0882 1.0881 1.088 1.088 1.3931 1.088 1.3931 1.088 1.3931 1.088 1.3932 1.088 1.0862 1.0862</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">21 22 15 16 9 9 11 10 10 12 7 7 17 8 8 18 7 7 15 8 8 16 7 7 23 8 8 24 5 5 11 6 6 12 9 9 33 10 10 34 9 9 35 10 10 36 3 3 16 4 4 15 13 13 22 14 14 21 11 11 33 12 12 34 5 5 30 6 6 29 3 3 28 4 4 27 13 13 35 14 14 36 17 17 25 18 18 26 19 19 31 20 20 32 1 1 27 2 2 28 17 17 43 18 18 44 19 19 43 20 20 44 39 39 41 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">29 30 27 28 11 13 13 12 14 14 17 19 19 18 20 20 15 25 25 16 26 26 23 31 31 24 32 32 11 22 22 12 21 21 33 39 39 34 40 40 35 41 41 36 42 42 16 24 24 15 23 23 22 45 45 21 46 46 33 47 47 34 48 48 30 37 37 29 38 38 28 37 37 27 38 38 35 49 49 36 50 50 25 51 51 26 52 52 31 53 53 32 54 54 27 29 29 28 30 30 43 55 55 44 56 56 43 57 57 44 58 58 41 59 59 42 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">117.8012 117.7976 118.4447 118.4406 120.4235 119.3762 120.2004 120.4231 119.373 120.2039 120.1147 120.2271 119.6583 120.1148 120.2302 119.655 119.3898 118.0387 122.5715 119.3842 118.0381 122.5777 119.4548 119.6216 120.9236 119.458 119.633 120.909 119.9795 120.6563 119.3642 119.9744 120.6568 119.3688 119.1536 119.5613 121.2851 119.1534 119.5613 121.2853 119.2892 119.5104 121.2004 119.2874 119.516 121.1965 122.2229 116.5188 121.2582 122.2274 116.5149 121.2577 120.3332 120.337 119.3298 120.3269 120.3382 119.3349 121.5581 120.7822 117.6597 121.5577 120.7814 117.6609 122.3866 120.778 116.8353 122.3914 120.7684 116.8402 118.4867 120.7702 120.7431 118.4874 120.7716 120.7411 120.8212 120.5698 118.609 120.8181 120.5736 118.6083 120.7114 120.6161 118.6725 120.7129 120.6202 118.6669 120.6648 120.6242 118.711 120.6581 120.6255 118.7163 116.5626 121.0153 122.4221 116.5712 121.0107 122.418 120.5763 120.6188 118.8049 120.5824 120.6138 118.8039 120.5787 120.6185 118.8028 120.5837 120.6286 118.7877 120.1151 119.945 119.9399 120.1016 119.9511 119.9473</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">29 29 21 21 30 30 22 22 27 27 15 15 28 28 16 16 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 7 7 25 25 7 7 15 15 8 8 26 26 8 8 16 16 7 7 31 31 7 7 23 23 8 8 32 32 8 8 24 24 5 5 11 11 6 6 12 12 9 9 39 39 9 9 33 33 10 10 40 40 10 10 34 34 9 9 41 41 9 9 35 35 10 10 42 42 10 10 36 36 3 3 16 16 4 4 15 15 11 11 47 47 12 12 48 48 5 5 37 37 5 5 30 30 6 6 38 38 6 6 29 29 3 3 28 28 4 4 27 27 13 13 49 49 14 14 50 50 17 17 55 55 18 18 56 56 19 19 57 57 20 20 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">21 21 29 29 22 22 30 30 15 15 27 27 16 16 28 28 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 23 23 23 23 31 31 31 31 24 24 24 24 32 32 32 32 22 22 22 22 21 21 21 21 33 33 33 33 39 39 39 39 34 34 34 34 40 40 40 40 35 35 35 35 41 41 41 41 36 36 36 36 42 42 42 42 24 24 24 24 23 23 23 23 33 33 33 33 34 34 34 34 30 30 30 30 37 37 37 37 29 29 29 29 38 38 38 38 37 37 37 37 38 38 38 38 35 35 35 35 36 36 36 36 43 43 43 43 44 44 44 44 43 43 43 43 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">16 24 28 37 15 23 27 38 11 22 30 37 12 21 29 38 17 19 17 19 15 25 15 25 23 31 23 31 18 20 18 20 16 26 16 26 24 32 24 32 33 39 33 39 35 41 35 41 34 40 34 40 36 42 36 42 5 22 5 22 33 47 33 47 6 21 6 21 34 48 34 48 22 45 22 45 35 49 35 49 21 46 21 46 36 50 36 50 4 23 4 23 3 24 3 24 25 51 25 51 43 55 43 55 26 52 26 52 44 56 44 56 31 53 31 53 43 57 43 57 32 54 32 54 44 58 44 58 14 46 14 46 13 45 13 45 17 51 17 51 18 52 18 52 4 38 4 38 1 29 1 29 3 37 3 37 2 30 2 30 1 27 1 27 2 28 2 28 19 53 19 53 20 54 20 54 41 59 41 59 42 60 42 60 39 59 39 59 40 60 40 60</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 46360 NPrTT= 240748 LenC2= 28965 LenP2D= 86783.</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= 488 RedAO= T EigKep= 8.86D-05 NBF= 488</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488</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 4 out of a maximum of 360</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="174">0.01162 0.01281 0.01417 0.01686 0.01739 0.01874 0.01874 0.01891 0.01891 0.01899 0.01902 0.01905 0.01928 0.01930 0.01931 0.01960 0.01960 0.01978 0.01978 0.01999 0.02002 0.02013 0.02015 0.02022 0.02022 0.02054 0.02055 0.02055 0.02062 0.02062 0.02062 0.02084 0.02084 0.02103 0.02103 0.02108 0.02108 0.02110 0.02110 0.02119 0.02120 0.02121 0.02121 0.02126 0.02127 0.02129 0.02131 0.02140 0.02141 0.02145 0.02149 0.02149 0.02157 0.02179 0.02180 0.02372 0.02373 0.14031 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.19896 0.22133 0.22135 0.22419 0.22423 0.22675 0.22681 0.23482 0.23487 0.23615 0.23630 0.24547 0.24553 0.24567 0.24583 0.24768 0.24957 0.24959 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25166 0.25778 0.30123 0.31095 0.32183 0.32504 0.32822 0.33416 0.33452 0.33691 0.34980 0.34986 0.35000 0.35006 0.35015 0.35019 0.35023 0.35033 0.35039 0.35040 0.35047 0.35049 0.35050 0.35095 0.35258 0.35268 0.36692 0.36712 0.38509 0.38705 0.39450 0.40522 0.40715 0.41027 0.41239 0.42275 0.42346 0.42755 0.42914 0.42950 0.43427 0.43699 0.43993 0.44108 0.44526 0.44543 0.44689 0.44736 0.44933 0.44951 0.45094 0.45156 0.45203 0.45426 0.45546 0.45550 0.45850 0.45936 0.46029 0.46148 0.46299 0.46552 0.46562 0.47048 0.47480 0.48313 0.49337 0.50266 0.53805 0.58331 0.60710 0.65816</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.68014793D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169994 0.00000309 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000135 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="380">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="380">3.40339 3.40339 2.67422 2.64636 2.67422 2.64636 2.62539 2.54986 2.62539 2.54986 2.71453 2.71865 2.73566 2.71453 2.71865 2.73566 2.72579 2.72648 2.72579 2.72648 2.71956 2.72262 2.71956 2.72262 2.68730 2.72778 2.68729 2.72778 2.70736 2.70736 2.73088 2.68991 2.73088 2.68991 2.73387 2.68554 2.73387 2.68554 2.63368 2.63368 2.06714 2.06714 2.61908 2.06621 2.61908 2.06621 2.77334 2.72613 2.77334 2.72613 2.61609 2.61608 2.61782 2.07070 2.61782 2.07070 2.07164 2.07164 2.07165 2.07165 2.66489 2.07137 2.66489 2.07137 2.66885 2.07153 2.66884 2.07153 2.06956 2.06956 2.07375 2.07375 2.06109 2.06109 2.08977 2.09192 2.10150 2.08977 2.09192 2.10149 2.09513 2.09732 2.09074 2.09513 2.09732 2.09074 2.08459 2.08584 2.11276 2.08459 2.08584 2.11276 2.08567 2.07481 2.12271 2.08567 2.07480 2.12271 2.09203 2.13249 2.05866 2.09203 2.13249 2.05866 2.07204 2.07923 2.13191 2.07204 2.07923 2.13191 2.07184 2.08090 2.13045 2.07184 2.08090 2.13045 2.08596 2.04383 2.15340 2.08596 2.04383 2.15340 2.08255 2.11256 2.08807 2.08256 2.11256 2.08807 2.10535 2.05130 2.12654 2.10535 2.05130 2.12654 2.14124 2.11333 2.02861 2.14124 2.11333 2.02861 2.07183 2.07033 2.14102 2.07183 2.07033 2.14102 2.11391 2.06726 2.10201 2.11391 2.06726 2.10201 2.11824 2.06712 2.09783 2.11824 2.06711 2.09783 2.11657 2.06648 2.10013 2.11658 2.06648 2.10013 2.07288 2.09675 2.11356 2.07287 2.09675 2.11356 2.10690 2.07915 2.09713 2.10690 2.07916 2.09713 2.10609 2.08095 2.09615 2.10609 2.08094 2.09615 2.10252 2.09074 2.08993 2.10252 2.09073 2.08993 -0.00016 3.14155 0.00021 -3.14149 0.00010 -3.14150 0.00007 -3.14144 3.14135 -0.00018 0.00036 3.14093 3.14141 -0.00009 0.00014 3.14121 -0.00001 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14158 -0.00001 3.14158 0.00000 0.00001 -3.14157 -3.14156 0.00002 0.00002 -3.14159 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14154 -0.00001 0.00004 3.14157 0.00000 3.14159 -3.14158 0.00000 -3.14154 -0.00005 0.00003 3.14153 -0.00001 -3.14157 3.14159 0.00003 0.00001 3.14158 -3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00001 0.00000 3.14155 -3.14158 -0.00003 -0.00001 3.14159 3.14157 -0.00002 -0.00005 3.14155 -3.14158 0.00002 0.00010 3.14157 -3.14139 0.00007 -0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00002 3.14158 3.14157 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00002 -3.14159 -3.14157 0.00000 0.00000 -3.14159 -3.14159 0.00001 3.14142 -0.00013 -0.00005 3.14159 3.14159 0.00001 -0.00002 3.14159 0.00000 3.14158 -3.14159 0.00000 0.00002 -3.14157 3.14158 -0.00002 -0.00031 3.14120 -3.14093 0.00058 0.00054 -3.14127 3.14117 -0.00063 -0.00021 3.14150 -3.14131 0.00040 0.00000 -3.14156 3.14111 -0.00045 0.00006 -3.14132 3.14154 0.00016 -0.00008 3.14148 -3.14159 -0.00003 -0.00001 3.14159 3.14158 -0.00001 -0.00001 -3.14158 3.14157 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001</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">0.001507 0.000256 0.005476 0.001702</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">-4.684357e-05</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="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 35 36 39 39 40 40 41 41 42 42 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">37 38 21 29 22 30 15 27 16 28 9 11 13 10 12 14 17 19 18 20 15 25 16 26 23 31 24 32 22 21 33 39 34 40 35 41 36 42 24 23 45 46 33 47 34 48 30 37 29 38 37 38 35 49 36 50 51 52 53 54 43 55 44 56 43 57 44 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.8007 1.8007 1.4137 1.4013 1.4137 1.4013 1.3919 1.3468 1.3919 1.3468 1.4365 1.4399 1.4487 1.4365 1.4399 1.4487 1.4434 1.4437 1.4434 1.4437 1.4381 1.4407 1.4381 1.4407 1.4223 1.444 1.4223 1.444 1.4321 1.4321 1.4454 1.4238 1.4454 1.4238 1.4469 1.4216 1.4469 1.4216 1.3944 1.3944 1.0941 1.0941 1.3862 1.0934 1.3862 1.0934 1.4689 1.4442 1.4689 1.4442 1.3838 1.3838 1.3854 1.0959 1.3854 1.0959 1.0965 1.0965 1.0965 1.0965 1.4106 1.0963 1.4105 1.0963 1.4125 1.0964 1.4125 1.0964 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =   -0.0007|-DE/DX =    0.0006|-DE/DX =   -0.0007|-DE/DX =   -0.0013|-DE/DX =    0.0015|-DE/DX =   -0.0013|-DE/DX =    0.0015|-DE/DX =    0.0|-DE/DX =   -0.0008|-DE/DX =   -0.0007|-DE/DX =    0.0|-DE/DX =   -0.0008|-DE/DX =   -0.0007|-DE/DX =   -0.0007|-DE/DX =   -0.0006|-DE/DX =   -0.0007|-DE/DX =   -0.0006|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">21 22 15 16 9 9 11 10 10 12 7 7 17 8 8 18 7 7 15 8 8 16 7 7 23 8 8 24 5 5 11 6 6 12 9 9 33 10 10 34 9 9 35 10 10 36 3 3 16 4 4 15 13 13 22 14 14 21 11 11 33 12 12 34 5 5 30 6 6 29 3 3 28 4 4 27 13 13 35 14 14 36 17 17 25 18 18 26 19 19 31 20 20 32 1 1 27 2 2 28 17 17 43 18 18 44 19 19 43 20 20 44 39 39 41 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">29 30 27 28 11 13 13 12 14 14 17 19 19 18 20 20 15 25 25 16 26 26 23 31 31 24 32 32 11 22 22 12 21 21 33 39 39 34 40 40 35 41 41 36 42 42 16 24 24 15 23 23 22 45 45 21 46 46 33 47 47 34 48 48 30 37 37 29 38 38 28 37 37 27 38 38 35 49 49 36 50 50 25 51 51 26 52 52 31 53 53 32 54 54 27 29 29 28 30 30 43 55 55 44 56 56 43 57 57 44 58 58 41 59 59 42 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">118.9847 118.9845 118.2162 118.2162 119.7478 119.8956 120.3565 119.7478 119.8957 120.3565 120.0368 120.1533 119.8099 120.0369 120.1532 119.8099 119.3482 119.4959 121.156 119.3481 119.4957 121.1561 119.535 118.8246 121.6404 119.5351 118.8245 121.6404 119.8271 122.0009 118.172 119.827 122.0008 118.1721 118.6821 119.1028 122.2151 118.682 119.1028 122.2152 118.6907 119.1951 122.1142 118.6907 119.1951 122.1142 119.5614 117.1857 123.253 119.5614 117.1854 123.2532 119.335 121.0412 119.6238 119.3351 121.0406 119.6243 120.6152 117.6245 121.7604 120.6153 117.6248 121.7599 122.7428 121.1726 116.0846 122.7426 121.1726 116.0847 118.4942 118.606 122.8998 118.4943 118.6058 122.8999 121.1348 118.4878 120.3774 121.1349 118.4876 120.3776 121.4222 118.4932 120.0847 121.4222 118.4933 120.0845 121.301 118.4381 120.2609 121.301 118.4377 120.2613 118.7616 120.2229 121.0155 118.7616 120.223 121.0154 120.7215 119.1034 120.1751 120.7214 119.1033 120.1753 120.6785 119.2003 120.1212 120.6783 119.2004 120.1213 120.4922 119.7771 119.7307 120.4926 119.7772 119.7302</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="191">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="191">29 29 21 21 30 30 22 22 27 27 15 15 28 28 16 16 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 7 7 25 25 7 7 15 15 8 8 26 26 8 8 16 16 7 7 31 31 7 7 23 23 8 8 32 32 8 8 24 24 5 5 11 11 6 6 12 12 9 9 39 39 9 9 33 33 10 10 40 40 10 10 34 34 9 9 41 41 9 9 35 35 10 10 42 42 10 10 36 36 3 3 16 16 4 4 15 15 11 11 47 47 12 12 48 48 5 5 37 37 5 5 30 30 6 6 38 38 6 6 29 29 3 3 28 28 4 4 27 27 13 13 49 49 14 14 50 50 17 17 55 55 18 18 56 56 19 19 57 57 20 20 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="191">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="191">21 21 29 29 22 22 30 30 15 15 27 27 16 16 28 28 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 23 23 23 23 31 31 31 31 24 24 24 24 32 32 32 32 22 22 22 22 21 21 21 21 33 33 33 33 39 39 39 39 34 34 34 34 40 40 40 40 35 35 35 35 41 41 41 41 36 36 36 36 42 42 42 42 24 24 24 24 23 23 23 23 33 33 33 33 34 34 34 34 30 30 30 30 37 37 37 37 29 29 29 29 38 38 38 38 37 37 37 37 38 38 38 38 35 35 35 35 36 36 36 36 43 43 43 43 44 44 44 44 43 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="191">16 24 28 37 15 23 27 38 11 22 30 37 12 21 29 38 17 19 17 19 15 25 15 25 23 31 23 31 18 20 18 20 16 26 16 26 24 32 24 32 33 39 33 39 35 41 35 41 34 40 34 40 36 42 36 42 5 22 5 22 33 47 33 47 6 21 6 21 34 48 34 48 22 45 22 45 35 49 35 49 21 46 21 46 36 50 36 50 4 23 4 23 3 24 3 24 25 51 25 51 43 55 43 55 26 52 26 52 44 56 44 56 31 53 31 53 43 57 43 57 32 54 32 54 44 58 44 58 14 46 14 46 13 45 13 45 17 51 17 51 18 52 18 52 4 38 4 38 1 29 1 29 3 37 3 37 2 30 2 30 1 27 1 27 2 28 2 28 19 53 19 53 20 54 20 54 41 59 41 59 42 60 42 60 39 59 39 59 40 60 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="191">-0.0357 179.9701 0.0387 -179.9665 0.0087 -179.9942 -0.014 -180.0106 180.0068 0.0047 -0.0106 180.0257 180.0235 0.0133 -0.0097 180.003 -0.0006 179.9998 180.0 0.0003 180.0012 0.0011 0.0007 -179.9994 -180.0014 -0.0013 -0.0009 -180.0008 0.001 -180.0002 180.0016 0.0004 179.9994 -0.0012 -0.0013 -180.0018 -180.0016 -0.0012 -0.001 -180.0006 -0.0001 -180.0001 -180.0005 -0.0005 0.0006 179.9997 -179.9991 0.0001 -0.0011 -180.0003 -179.9999 0.0009 0.0012 180.0002 180.0 -0.001 -180.0009 0.0011 -0.0009 180.0011 -0.001 179.9998 -180.0011 -0.0002 -180.0049 0.0049 -0.0043 180.0055 0.0016 -180.0014 180.0011 -0.002 -0.0007 180.0013 -180.0008 0.0011 0.0014 -179.9999 180.0015 0.0002 -0.0005 180.0015 -180.0009 0.0011 0.0004 180.001 180.0008 0.0014 -0.0038 179.9993 -180.0058 -0.0028 0.0094 180.0033 -180.0006 -0.0067 0.0002 -180.0007 180.0002 -0.0007 0.0006 180.0007 180.0005 0.0007 0.0015 180.0011 180.0007 0.0002 -0.0004 179.9997 -179.9996 0.0005 -0.0005 -180.001 -179.9996 -0.0001 0.0003 180.0007 179.9994 -0.0003 -0.002 -180.0006 -180.001 0.0004 0.0006 -179.9995 -180.0004 -0.0005 179.9985 -0.0035 0.0045 180.0025 180.0056 0.0036 0.0026 180.0006 0.0004 180.0013 -180.0005 0.0004 -0.0018 -180.0013 180.0014 0.0018 0.0156 180.012 -180.019 -0.0226 -0.0237 -180.0169 180.0104 0.0171 -0.0165 179.9889 -180.0286 -0.0232 0.0021 -179.9942 180.014 0.0177 0.0177 -179.9891 180.0123 0.0054 0.005 180.0012 -179.9914 0.0048 -0.0005 180.0 180.0008 0.0013 0.0012 -180.0002 180.0006 -0.0008 -0.0002 -179.9998 -180.0004 0.0001 0.0 180.0007 179.9999 0.0006 -0.0002 -180.0007 -180.0006 -0.001 -0.0001 -180.0008 -180.0</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="191">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="0.4958"
                                 y3="3.1168"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.4958"
                                 y3="-3.1168"
                                 z3="-0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1620"
                                 y3="1.8233"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.1620"
                                 y3="-1.8233"
                                 z3="-0.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.5595"
                                 y3="0.9960"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.5595"
                                 y3="-0.9960"
                                 z3="-0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.0528"
                                 y3="-0.3257"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.0528"
                                 y3="0.3257"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="7.3929" y3="0.1442" z3="0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.3929"
                                 y3="-0.1442"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.9702"
                                 y3="0.5909"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.9701"
                                 y3="-0.5910"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.8059"
                                 y3="-1.7184"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.8060"
                                 y3="1.7183"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6423"
                                 y3="0.0982"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6423"
                                 y3="-0.0982"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.6575"
                                 y3="1.5324"
                                 z3="0.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.6575"
                                 y3="-1.5324"
                                 z3="0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.4700"
                                 y3="-0.7741"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.4700"
                                 y3="0.7740"
                                 z3="0.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4235"
                                 y3="1.2822"
                                 z3="-0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.4235"
                                 y3="-1.2821"
                                 z3="-0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.4870"
                                 y3="-2.1829"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.4870"
                                 y3="2.1830"
                                 z3="-0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.2682"
                                 y3="1.9675"
                                 z3="0.0050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.2681"
                                 y3="-1.9675"
                                 z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.3550"
                                 y3="0.5120"
                                 z3="-0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.3550"
                                 y3="-0.5119"
                                 z3="-0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.0840"
                                 y3="0.9509"
                                 z3="-0.0085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.0840"
                                 y3="-0.9509"
                                 z3="-0.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.8843"
                                 y3="-2.6129"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.8842"
                                 y3="2.6129"
                                 z3="-0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.5857"
                                 y3="2.4300"
                                 z3="0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.5857"
                                 y3="-2.4300"
                                 z3="0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.1991"
                                 y3="-2.1472"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.1991"
                                 y3="2.1473"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.1720"
                                 y3="1.4142"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.1721"
                                 y3="-1.4142"
                                 z3="-0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="8.9855"
                                 y3="1.9837"
                                 z3="0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-8.9855"
                                 y3="-1.9837"
                                 z3="0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="9.7876"
                                 y3="-0.2935"
                                 z3="0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-9.7875"
                                 y3="0.2935"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="10.0424"
                                 y3="1.0761"
                                 z3="0.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-10.0425"
                                 y3="-1.0762"
                                 z3="0.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.2805"
                                 y3="-3.2517"
                                 z3="-0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2806"
                                 y3="3.2518"
                                 z3="-0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.4722"
                                 y3="2.7097"
                                 z3="0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.4720"
                                 y3="-2.7098"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.7121"
                                 y3="-3.6874"
                                 z3="-0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.7119"
                                 y3="3.6875"
                                 z3="-0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.7621"
                                 y3="3.5038"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.7620"
                                 y3="-3.5037"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.0104"
                                 y3="-2.8722"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.0104"
                                 y3="2.8723"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.2089"
                                 y3="3.0485"
                                 z3="0.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.2088"
                                 y3="-3.0485"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.6290"
                                 y3="-0.9832"
                                 z3="0.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.6290"
                                 y3="0.9831"
                                 z3="0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="11.0669"
                                 y3="1.4369"
                                 z3="0.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.0670"
                                 y3="-1.4370"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a37" order="S"/>
                           <bond atomRefs2="a30 a38" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a56" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a57" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a58" order="S"/>
                           <bond atomRefs2="a43 a59" order="S"/>
                           <bond atomRefs2="a44 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 38 H 16 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">587.3247999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2578963 0.0247581 0.0225895</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="149">-14.01675 -9.99890 -9.99887 -9.98615 -9.98614 -9.98218 -9.98215 -9.97200 -9.97199 -9.95587 -9.95587 -9.92679 -9.92679 -9.92672 -9.92671 -9.92271 -9.92271 -9.92001 -9.92001 -9.91967 -9.91967 -9.91821 -9.91820 -9.91557 -9.91556 -9.91489 -9.91487 -9.91305 -9.91304 -9.91223 -9.91222 -9.91155 -9.91154 -9.91116 -9.91115 -9.91043 -9.91043 -9.90672 -9.90670 -9.18925 -9.18924 -7.01524 -7.01524 -7.00126 -7.00126 -6.99998 -6.99997 -1.05102 -1.05037 -0.89787 -0.89530 -0.84569 -0.83772 -0.82997 -0.81818 -0.80031 -0.79478 -0.77563 -0.77551 -0.76073 -0.75404 -0.73538 -0.71995 -0.71675 -0.70903 -0.69011 -0.68971 -0.68777 -0.67290 -0.66411 -0.66246 -0.63162 -0.62653 -0.59733 -0.59280 -0.59269 -0.58908 -0.57929 -0.56839 -0.56600 -0.55761 -0.55606 -0.53875 -0.52658 -0.51476 -0.50219 -0.49191 -0.47939 -0.47672 -0.47560 -0.47002 -0.46530 -0.46408 -0.45418 -0.45071 -0.44751 -0.43275 -0.43071 -0.42717 -0.41726 -0.41646 -0.41263 -0.40866 -0.40489 -0.39829 -0.39100 -0.39079 -0.39036 -0.38777 -0.37766 -0.37554 -0.37034 -0.36870 -0.36672 -0.36645 -0.36073 -0.35884 -0.35462 -0.35331 -0.34888 -0.34869 -0.34731 -0.33674 -0.33582 -0.33556 -0.32473 -0.32359 -0.31039 -0.30702 -0.30334 -0.30265 -0.29822 -0.29809 -0.28202 -0.28096 -0.27021 -0.26922 -0.26516 -0.26320 -0.24123 -0.23926 -0.23561 -0.23547 -0.22694 -0.22311 -0.20830 -0.20313 -0.19134 -0.17578</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0005 -0.0001 0.0155</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0155</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.8813 -243.1548 -270.9884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3540 -0.0441 -0.0042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">55.4602 -13.8133 -41.6469 -6.3540 -0.0441 -0.0042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0708 0.0012 0.0780 -0.0017 -0.0126 1.7997 0.0046 -0.0007 0.2920 0.6972</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-43614.4466 -4721.8431 -293.0974 -50.7314 -5.2857 -63.6597 -0.1961 0.4044 -0.2521 -8501.4369 -9991.3965 -973.4655 0.1849 -0.0757 -35.4047</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.485996"
                                 y3="3.193336"
                                 z3="0.001381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.48598"
                                 y3="-3.193331"
                                 z3="0.000657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.148436"
                                 y3="1.802595"
                                 z3="0.000369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.148453"
                                 y3="-1.802594"
                                 z3="0.000992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.61541"
                                 y3="1.026746"
                                 z3="0.001471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.615394"
                                 y3="-1.026744"
                                 z3="0.00094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.117628"
                                 y3="-0.330413"
                                 z3="0.001107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.11761"
                                 y3="0.330416"
                                 z3="0.001539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.472638"
                                 y3="0.146398"
                                 z3="0.001217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.47262"
                                 y3="-0.146395"
                                 z3="0.001962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.028725"
                                 y3="0.611688"
                                 z3="0.001327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.028707"
                                 y3="-0.611686"
                                 z3="0.001407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.853397"
                                 y3="-1.754786"
                                 z3="0.000787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.853377"
                                 y3="1.754786"
                                 z3="0.001261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.675571"
                                 y3="0.124896"
                                 z3="0.00124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.675553"
                                 y3="-0.124894"
                                 z3="0.000968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.739405"
                                 y3="1.564941"
                                 z3="0.001535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.739389"
                                 y3="-1.564938"
                                 z3="0.002275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.57107"
                                 y3="-0.790438"
                                 z3="0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.571052"
                                 y3="0.790443"
                                 z3="0.002102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.466685"
                                 y3="1.291936"
                                 z3="0.000786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.466705"
                                 y3="-1.291931"
                                 z3="0.000959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.508814"
                                 y3="-2.218437"
                                 z3="0.00071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.508796"
                                 y3="2.218438"
                                 z3="0.000877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.312756"
                                 y3="2.024148"
                                 z3="0.001631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.312742"
                                 y3="-2.024144"
                                 z3="0.001728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.361434"
                                 y3="0.535397"
                                 z3="0.001522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.361414"
                                 y3="-0.535395"
                                 z3="0.00101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.072431"
                                 y3="0.904827"
                                 z3="0.000905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.072449"
                                 y3="-0.904824"
                                 z3="0.001116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.970288"
                                 y3="-2.670054"
                                 z3="0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.970271"
                                 y3="2.670056"
                                 z3="0.001391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.621448"
                                 y3="2.481041"
                                 z3="0.001735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.621433"
                                 y3="-2.481036"
                                 z3="0.002128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.27594"
                                 y3="-2.206895"
                                 z3="0.000665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.27592"
                                 y3="2.2069"
                                 z3="0.001782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.214585"
                                 y3="1.413197"
                                 z3="0.001202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.214566"
                                 y3="-1.413195"
                                 z3="0.000922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="9.090029"
                                 y3="2.015603"
                                 z3="0.001642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-9.090015"
                                 y3="-2.015599"
                                 z3="0.002699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="9.9040"
                                 y3="-0.296194"
                                 z3="0.001111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-9.903984"
                                 y3="0.2962"
                                 z3="0.002526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="10.157389"
                                 y3="1.093431"
                                 z3="0.001429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-10.15737"
                                 y3="-1.093425"
                                 z3="0.002822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.281057"
                                 y3="-3.288529"
                                 z3="0.000491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.281051"
                                 y3="3.288532"
                                 z3="0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.462978"
                                 y3="2.712148"
                                 z3="0.00179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.462971"
                                 y3="-2.712149"
                                 z3="0.001594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.764074"
                                 y3="-3.746364"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.764052"
                                 y3="3.746363"
                                 z3="0.001162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.827645"
                                 y3="3.557934"
                                 z3="0.001989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.827628"
                                 y3="-3.557932"
                                 z3="0.002349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.113315"
                                 y3="-2.914726"
                                 z3="0.000486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.113298"
                                 y3="2.914726"
                                 z3="0.00188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.292656"
                                 y3="3.093012"
                                 z3="0.001895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.292641"
                                 y3="-3.093008"
                                 z3="0.002931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.73828"
                                 y3="-1.007608"
                                 z3="0.000937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.738264"
                                 y3="1.007613"
                                 z3="0.002624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="11.190596"
                                 y3="1.457215"
                                 z3="0.001519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.190579"
                                 y3="-1.457201"
                                 z3="0.003161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a37" order="S"/>
                           <bond atomRefs2="a30 a38" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a56" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a57" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a58" order="S"/>
                           <bond atomRefs2="a43 a59" order="S"/>
                           <bond atomRefs2="a44 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 38 H 16 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">587.3247999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2483793 0.0242499 0.0220929</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= 409 411 417 418 418 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 46360 NPrTT= 240748 LenC2= 28731 LenP2D= 85852.</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= 488 RedAO= T EigKep= 9.71D-05 NBF= 488</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488</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= 410 410 412 412 414 MxSgAt= 60 MxSgA2= 60.</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">-2634.83090728835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2634.44522644198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.385680846376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2634.54437480015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099148358170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.01686317150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.472488371356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.00514194353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011721227970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2631.74881866537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.256323278163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2634.06371553409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.314896868716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.24486920907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.181153674986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.30233783090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057468621832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32442919395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022091363042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32719529798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002766104038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32758498149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389683509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32767699166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092010167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774433966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067348004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774611545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001775790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774635228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774639191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774639601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774639670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774639675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32774639678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2635.32774640</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.627245015906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.589909303757e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.775424968676e+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=      739934 IEndB=      739934 NGot=  2818572288 MDV=  2818087627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818087627 LenY=  2817848995</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">-2.02989932e-04 -5.14767017e-05 6.10697190e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.005341399 0.032790145 0.000006266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005352754 -0.032791236 -0.000038899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019360479 0.010578042 -0.000083934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019344757 -0.010558992 -0.000052175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038845676 0.015037287 0.000065189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038827411 -0.014995543 0.000080257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007804919 0.006960041 -0.000012376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007773789 -0.007081579 0.000048782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009515421 -0.002876878 -0.000009207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009557106 0.002835875 -0.000101927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379279 -0.003432542 0.000000425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283537 0.003572465 -0.000005911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014059064 -0.002364383 -0.000007559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014269991 0.002463165 -0.000067447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017494375 0.022089013 0.000035921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017530512 -0.022033347 -0.000037046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014833056 0.002227644 0.000048669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014819796 -0.002224672 0.000085218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012483246 0.008633621 0.000042994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012415969 -0.008397822 0.000082572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028133163 0.016137445 0.000104710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028101249 -0.016207533 0.000011758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014583965 -0.008240356 -0.000036341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014490791 0.008144703 -0.000083459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010141770 0.031772407 0.000116079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010159889 -0.031907249 0.000046806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047051143 -0.012611680 -0.000197310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047016175 0.012520720 -0.000115645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018565025 -0.033901820 0.000045398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018472746 0.033908754 0.000071643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035377770 -0.014749103 -0.000012729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035509964 0.014832817 0.000073377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036811189 0.010480458 -0.000042945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036892443 -0.010391663 -0.000061575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020180950 -0.034806838 -0.000091332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020210928 0.034669300 -0.000140786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047175919 -0.018375833 0.000080482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047037603 0.018429019 0.000017012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010555069 0.009177653 0.000003474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010576451 -0.009186073 0.000045794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012172364 -0.002620744 0.000032658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012327889 0.002488415 0.000045871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008826793 0.004409835 0.000019240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008739706 -0.004314730 0.000014920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640370 -0.003609625 -0.000008694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001640336 0.003619622 -0.000008702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006695392 -0.002071112 -0.000027026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006618436 0.002131196 -0.000022556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003519087 -0.004328059 -0.000009235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507731 0.004247563 -0.000020967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672073 0.004446380 0.000013578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002691742 -0.004523152 0.000014570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005533541 -0.001567808 -0.000003508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005531650 0.001565212 0.000011791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001920879 0.005929602 0.000016721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915477 -0.005946435 0.000004407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282627 -0.005885507 -0.000019215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002263269 0.005896097 -0.000010878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005792327 0.002028424 0.000015517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005784545 -0.002020601 0.000027285</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047175919</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014584081</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">-2635.36974654850</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36989448099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147932485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36986414172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030339267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990558159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041439870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990662231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001040714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990686026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990691890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990695981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990696519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990696595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990696592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36990696584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-2635.36990697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.624457397883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.576783444094e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.711483617586e+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=      739934 IEndB=      739934 NGot=  2818572288 MDV=  2818087627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818087627 LenY=  2817848995</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="488">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488</array>
                     <array dataType="xsd:string" dictRef="x:label" size="488">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.624457397883D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4754.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 20:49:39 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="3.09301214"
                        z3="0.00189503"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.29264068"
                        y3="-3.0930081"
                        z3="0.00293123"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.7382798"
                        y3="-1.00760796"
                        z3="0.0009368"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-10.738264"
                        y3="1.00761291"
                        z3="0.0026241"/>
                  <atom elementType="H"
                        id="a59"
                        x3="11.19059615"
                        y3="1.45721478"
                        z3="0.00151916"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.19057946"
                        y3="-1.45720148"
                        z3="0.00316123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">587.3247999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113167</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-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C38H16Cl2N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.4860"
                        y3="3.19334"
                        z3="0.00138"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.48598"
                        y3="-3.19333"
                        z3="0.00066"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.14844"
                        y3="1.8026"
                        z3="0.00037"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.14845"
                        y3="-1.80259"
                        z3="0.00099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.61541"
                        y3="1.02675"
                        z3="0.00147"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.61539"
                        y3="-1.02674"
                        z3="0.00094"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.11763"
                        y3="-0.33041"
                        z3="0.00111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.11761"
                        y3="0.33042"
                        z3="0.00154"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.47264"
                        y3="0.1464"
                        z3="0.00122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.47262"
                        y3="-0.1464"
                        z3="0.00196"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.02872"
                        y3="0.61169"
                        z3="0.00133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.02871"
                        y3="-0.61169"
                        z3="0.00141"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.8534"
                        y3="-1.75479"
                        z3="0.00079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.85338"
                        y3="1.75479"
                        z3="0.00126"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.67557"
                        y3="0.1249"
                        z3="0.00124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.67555"
                        y3="-0.12489"
                        z3="0.00097"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.73941"
                        y3="1.56494"
                        z3="0.00154"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.73939"
                        y3="-1.56494"
                        z3="0.00228"/>
                  <atom elementType="C"
                        id="a19"
                        x3="8.57107"
                        y3="-0.79044"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-8.57105"
                        y3="0.79044"
                        z3="0.0021"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.46669"
                        y3="1.29194"
                        z3="0.00079"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.46671"
                        y3="-1.29193"
                        z3="0.00096"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.50881"
                        y3="-2.21844"
                        z3="0.00071"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.5088"
                        y3="2.21844"
                        z3="0.00088"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.31276"
                        y3="2.02415"
                        z3="0.00163"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.31274"
                        y3="-2.02414"
                        z3="0.00173"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.36143"
                        y3="0.5354"
                        z3="0.00152"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.36141"
                        y3="-0.5354"
                        z3="0.00101"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.07243"
                        y3="0.90483"
                        z3="0.00091"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.07245"
                        y3="-0.90482"
                        z3="0.00112"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.97029"
                        y3="-2.67005"
                        z3="0.00056"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.97027"
                        y3="2.67006"
                        z3="0.00139"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.62145"
                        y3="2.48104"
                        z3="0.00174"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.62143"
                        y3="-2.48104"
                        z3="0.00213"/>
                  <atom elementType="C"
                        id="a35"
                        x3="8.27594"
                        y3="-2.2069"
                        z3="0.00067"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-8.27592"
                        y3="2.2069"
                        z3="0.00178"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.21459"
                        y3="1.4132"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-0.21457"
                        y3="-1.4132"
                        z3="0.00092"/>
                  <atom elementType="C"
                        id="a39"
                        x3="9.09003"
                        y3="2.0156"
                        z3="0.00164"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-9.09001"
                        y3="-2.0156"
                        z3="0.0027"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.9040"
                        y3="-0.29619"
                        z3="0.00111"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-9.90398"
                        y3="0.2962"
                        z3="0.00253"/>
                  <atom elementType="C"
                        id="a43"
                        x3="10.15739"
                        y3="1.09343"
                        z3="0.00143"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-10.15737"
                        y3="-1.09343"
                        z3="0.00282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.28106"
                        y3="-3.28853"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.28105"
                        y3="3.28853"
                        z3="0.00069"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.46298"
                        y3="2.71215"
                        z3="0.00179"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.46297"
                        y3="-2.71215"
                        z3="0.00159"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.76407"
                        y3="-3.74636"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.76405"
                        y3="3.74636"
                        z3="0.00116"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.82765"
                        y3="3.55793"
                        z3="0.00199"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.82763"
                        y3="-3.55793"
                        z3="0.00235"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.11332"
                        y3="-2.91473"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.1133"
                        y3="2.91473"
                        z3="0.00188"/>
                  <atom elementType="H"
                        id="a55"
                        x3="9.29266"
                        y3="3.09301"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.29264"
                        y3="-3.09301"
                        z3="0.00293"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.73828"
                        y3="-1.00761"
                        z3="0.00094"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-10.73826"
                        y3="1.00761"
                        z3="0.00262"/>
                  <atom elementType="H"
                        id="a59"
                        x3="11.1906"
                        y3="1.45722"
                        z3="0.00152"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.19058"
                        y3="-1.4572"
                        z3="0.00316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
               </bondArray>
               <formula concise="C 38 H 16 Cl 2 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">587.3247999999999</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/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/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-20818.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=000113167-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000113167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="60">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.002686 0.000605 0.005719 0.002303</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.435981e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4796.5235561759</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">154</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C38H16Cl2N2O2</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="Cl"
                                 id="a1"
                                 x3="0.498372"
                                 y3="3.191425"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.498374"
                                 y3="-3.191423"
                                 z3="-0.000673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.141435"
                                 y3="1.810915"
                                 z3="-0.000961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.141435"
                                 y3="-1.810917"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.619365"
                                 y3="1.01659"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.619366"
                                 y3="-1.016591"
                                 z3="-0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.116291"
                                 y3="-0.354146"
                                 z3="-0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.116291"
                                 y3="0.354145"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.473141"
                                 y3="0.117405"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.47314"
                                 y3="-0.117405"
                                 z3="0.000632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.031052"
                                 y3="0.592173"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.031051"
                                 y3="-0.592174"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.846537"
                                 y3="-1.777483"
                                 z3="-0.000543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.846534"
                                 y3="1.77748"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.676019"
                                 y3="0.110634"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.676018"
                                 y3="-0.110635"
                                 z3="-0.000362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.745409"
                                 y3="1.534902"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.745411"
                                 y3="-1.534903"
                                 z3="0.000945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.56793"
                                 y3="-0.823686"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.56793"
                                 y3="0.823687"
                                 z3="0.000772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.461655"
                                 y3="1.305374"
                                 z3="-0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.461658"
                                 y3="-1.305372"
                                 z3="-0.000371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.500165"
                                 y3="-2.235914"
                                 z3="-0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.500164"
                                 y3="2.235912"
                                 z3="-0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.32056"
                                 y3="2.00352"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.320563"
                                 y3="-2.003519"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.363492"
                                 y3="0.53011"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.363489"
                                 y3="-0.530111"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.068921"
                                 y3="0.908979"
                                 z3="-0.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.068922"
                                 y3="-0.908979"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.959868"
                                 y3="-2.697077"
                                 z3="-0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.959869"
                                 y3="2.697076"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.631015"
                                 y3="2.455332"
                                 z3="0.000405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.631017"
                                 y3="-2.455331"
                                 z3="0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.267307"
                                 y3="-2.238987"
                                 z3="-0.000665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.267305"
                                 y3="2.238989"
                                 z3="0.000452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.220057"
                                 y3="1.412352"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.220056"
                                 y3="-1.412354"
                                 z3="-0.000408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="9.097772"
                                 y3="1.980321"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-9.097775"
                                 y3="-1.98032"
                                 z3="0.001369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="9.902768"
                                 y3="-0.334616"
                                 z3="-0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-9.902769"
                                 y3="0.334619"
                                 z3="0.001196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="10.161546"
                                 y3="1.054015"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-10.161544"
                                 y3="-1.054012"
                                 z3="0.001492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.268258"
                                 y3="-3.305114"
                                 z3="-0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.268269"
                                 y3="3.305114"
                                 z3="-0.000644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.473458"
                                 y3="2.694812"
                                 z3="0.00046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.473468"
                                 y3="-2.694816"
                                 z3="0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.74948"
                                 y3="-3.772579"
                                 z3="-0.001017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.749476"
                                 y3="3.772575"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.841388"
                                 y3="3.531417"
                                 z3="0.000659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.841388"
                                 y3="-3.531419"
                                 z3="0.001019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.10193"
                                 y3="-2.950061"
                                 z3="-0.000844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.10193"
                                 y3="2.950058"
                                 z3="0.00055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.304577"
                                 y3="3.056936"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.304579"
                                 y3="-3.056935"
                                 z3="0.001601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.734282"
                                 y3="-1.049262"
                                 z3="-0.000393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.734283"
                                 y3="1.049263"
                                 z3="0.001294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="11.196157"
                                 y3="1.413788"
                                 z3="0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.196157"
                                 y3="-1.413777"
                                 z3="0.001831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a37" order="S"/>
                           <bond atomRefs2="a30 a38" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a56" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a57" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a58" order="S"/>
                           <bond atomRefs2="a43 a59" order="S"/>
                           <bond atomRefs2="a44 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 38 H 16 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">587.3247999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2483793 0.0242499 0.0220929</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= 46360 NPrTT= 240748 LenC2= 28731 LenP2D= 85852.</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= 488 RedAO= T EigKep= 9.71D-05 NBF= 488</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488</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= 410 410 412 412 414 MxSgAt= 60 MxSgA2= 60.</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">-2634.92962907937</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2634.47555130778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.454077771596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2634.59657392400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121022616227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.08324956653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.486675642524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.32366157533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240412008803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.34613579467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022474219342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36586811958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019732324911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36896119785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003093078263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36780591921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001155278637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36835130057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000545381362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36737390828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000977392295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36775010348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000376195201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36778012387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030020393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36816339716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383273293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36798187116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000181526008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36784768182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134189338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36744155645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000406125368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.35739419647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010047359981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36053292514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003138728674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36286109436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002328169216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36988103762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007019943262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36991368093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032643306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992669504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013014112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992733052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000635482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992735893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992736203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992736566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992736573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992736562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2635.36992736564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-2635.36992737</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.624457269424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.576783422992e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.711483476950e+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=      740726 IEndB=      740726 NGot=  2818572288 MDV=  2818086835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818086835 LenY=  2817848203</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 2818571196 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 660000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 5.14D-14 1.00D-09 XBig12= 3.84D+04 1.90D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 5.14D-14 1.00D-09 XBig12= 2.21D+04 4.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 5.14D-14 1.00D-09 XBig12= 7.11D+01 6.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 5.14D-14 1.00D-09 XBig12= 5.01D-02 1.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">175 vectors produced by pass 4 Test12= 5.14D-14 1.00D-09 XBig12= 1.76D-05 2.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 5 Test12= 5.14D-14 1.00D-09 XBig12= 4.34D-09 5.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.14D-14 1.00D-09 XBig12= 8.72D-13 5.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 5.14D-14 1.00D-09 XBig12= 3.58D-15 3.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.71D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 969 with 183 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 921.65 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">2105.609 24.323 501.761 -0.103 0.013 157.574</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">6633.270 170.8591256 .206 -0.215 0.028 250.167</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">PT10955S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 21:14:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="154">-100.70846 -100.70846 -18.84663 -18.84663 -14.02044 -14.02044 -10.00643 -10.00641 -9.99193 -9.99193 -9.98380 -9.98377 -9.97845 -9.97843 -9.96313 -9.96313 -9.93839 -9.93839 -9.93372 -9.93372 -9.93201 -9.93201 -9.92974 -9.92974 -9.92877 -9.92877 -9.92850 -9.92850 -9.92434 -9.92433 -9.92269 -9.92269 -9.92101 -9.92101 -9.91977 -9.91977 -9.91921 -9.91921 -9.91888 -9.91888 -9.91780 -9.91780 -9.91259 -9.91259 -9.18708 -9.18708 -7.01354 -7.01354 -6.99913 -6.99913 -6.99802 -6.99802 -1.03377 -1.03291 -0.88791 -0.88491 -0.83591 -0.82577 -0.81782 -0.79893 -0.79089 -0.78356 -0.76687 -0.76667 -0.75486 -0.74750 -0.73291 -0.71403 -0.70790 -0.70132 -0.68911 -0.68863 -0.68254 -0.67342 -0.66236 -0.65733 -0.63292 -0.62777 -0.59106 -0.58825 -0.58794 -0.58205 -0.57354 -0.56526 -0.56244 -0.55850 -0.55441 -0.53373 -0.52457 -0.50997 -0.49850 -0.48878 -0.47597 -0.47545 -0.47442 -0.46801 -0.46300 -0.46296 -0.45124 -0.44825 -0.43989 -0.42934 -0.42370 -0.42287 -0.41722 -0.41365 -0.40730 -0.40535 -0.40152 -0.39563 -0.39118 -0.39028 -0.38329 -0.37969 -0.37938 -0.37659 -0.37168 -0.36992 -0.36387 -0.36325 -0.35976 -0.35939 -0.35197 -0.34993 -0.34795 -0.34625 -0.34353 -0.33739 -0.33612 -0.33069 -0.31969 -0.31856 -0.30725 -0.30651 -0.30194 -0.30141 -0.29640 -0.29627 -0.28135 -0.27870 -0.26900 -0.26810 -0.26281 -0.25967 -0.24246 -0.24148 -0.23427 -0.23342 -0.22849 -0.22767 -0.21175 -0.20706 -0.19582 -0.17477</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="334">-0.13828 -0.09903 -0.08703 -0.07407 -0.06368 -0.05208 -0.05074 -0.04676 -0.03974 -0.03520 -0.02699 -0.01946 -0.01739 0.00364 0.02282 0.04423 0.04754 0.04915 0.05200 0.07174 0.09072 0.09621 0.09622 0.09842 0.09983 0.10445 0.10572 0.11058 0.11132 0.11594 0.11961 0.11963 0.12088 0.12253 0.14556 0.14675 0.14895 0.15524 0.15895 0.15960 0.16062 0.16082 0.16454 0.17264 0.17355 0.18110 0.18151 0.18649 0.19146 0.19516 0.20144 0.20404 0.20956 0.21292 0.21518 0.21561 0.21937 0.22098 0.22370 0.23080 0.23332 0.23398 0.24172 0.24186 0.24241 0.24647 0.25019 0.25282 0.25450 0.26090 0.26179 0.26675 0.26928 0.27345 0.27606 0.27695 0.27929 0.28275 0.28636 0.29262 0.29351 0.29535 0.30320 0.30750 0.30788 0.30805 0.30884 0.31283 0.31461 0.31746 0.31920 0.32647 0.32669 0.32788 0.32830 0.33209 0.33252 0.33741 0.34059 0.34454 0.34462 0.34585 0.34842 0.34889 0.34938 0.35344 0.35446 0.36193 0.36243 0.36557 0.36674 0.37058 0.37299 0.37567 0.38025 0.38136 0.38270 0.38717 0.38975 0.38978 0.38995 0.39132 0.40015 0.40045 0.40065 0.40524 0.40736 0.41054 0.41106 0.41630 0.42099 0.42210 0.42263 0.42774 0.42875 0.43097 0.43260 0.43375 0.43603 0.44633 0.44886 0.45619 0.45775 0.46816 0.47343 0.47412 0.48167 0.48673 0.48898 0.49437 0.49523 0.49706 0.51635 0.52184 0.52722 0.52836 0.52888 0.53313 0.53885 0.54659 0.54935 0.55334 0.55778 0.56106 0.56730 0.57442 0.57592 0.59712 0.60427 0.61239 0.61333 0.61475 0.61672 0.61692 0.62036 0.62323 0.62729 0.63692 0.63906 0.64879 0.65405 0.65456 0.65724 0.65867 0.66115 0.66728 0.66759 0.66809 0.67374 0.67563 0.69162 0.69230 0.70223 0.70234 0.70283 0.70774 0.71314 0.71975 0.74339 0.74386 0.76532 0.77338 0.78216 0.79310 0.80641 0.83352 0.83594 0.84822 0.85089 0.85310 0.85373 0.85878 0.87981 0.88671 0.91153 0.92127 0.92304 0.92883 0.92974 0.94332 0.94623 0.95605 0.96139 0.96405 0.96561 0.97376 0.97587 0.98205 0.98480 0.99683 0.99887 1.00215 1.00405 1.00522 1.02189 1.02502 1.03091 1.03296 1.04373 1.05200 1.05896 1.06779 1.08300 1.09955 1.10733 1.12009 1.13339 1.13648 1.13710 1.15097 1.16224 1.16946 1.18632 1.18888 1.19352 1.19505 1.20379 1.20423 1.23593 1.23723 1.24785 1.25082 1.25916 1.26494 1.28217 1.28789 1.29039 1.30565 1.32457 1.36349 1.40054 1.40493 1.41503 1.43094 1.44563 1.45071 1.47141 1.47512 1.49792 1.58482 1.75952 1.82294 5.87698 5.88081 5.91231 5.91251 5.91978 5.93082 8.88091 8.90366 22.21325 22.25227 22.30585 22.46074 22.46465 22.49241 22.49800 22.50887 22.51026 22.52532 22.57580 22.58847 22.59339 22.59417 22.59877 22.60357 22.61182 22.62676 22.63274 22.63395 22.68175 22.68214 22.69246 22.69334 22.70186 22.72324 22.72815 22.74811 22.75014 22.76641 22.76725 22.77203 22.77260 22.77922 22.78484 22.78861 22.82157 22.82288 31.54816 31.58198 41.51446 41.54721 217.79118 217.81504</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 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="60">0.031300 0.031301 -0.243193 -0.243195 0.048736 0.048735 0.016497 0.016496 0.019460 0.019457 0.357116 0.357121 0.552107 0.552110 -0.200336 -0.200345 0.480296 0.480299 0.473879 0.473879 0.279619 0.279617 -0.706164 -0.706167 -0.475209 -0.475212 0.166774 0.166777 0.539531 0.539529 -0.500483 -0.500482 -0.468153 -0.468152 -0.481602 -0.481603 -0.753385 -0.753387 -0.458969 -0.458970 -0.458886 -0.458887 -0.241642 -0.241639 0.274840 0.274840 0.292946 0.292947 0.249945 0.249946 0.242458 0.242456 0.241322 0.241323 0.246461 0.246461 0.244392 0.244393 0.230349 0.230349</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.031300 0.031301 -0.243193 -0.243195 0.048736 0.048735 0.016497 0.016496 0.019460 0.019457 0.357116 0.357121 0.552107 0.552110 -0.200336 -0.200345 0.480296 0.480299 0.473879 0.473879 0.279619 0.279617 -0.431325 -0.431328 -0.182263 -0.182265 0.166774 0.166777 0.539531 0.539529 -0.250537 -0.250536 -0.225696 -0.225696 -0.240281 -0.240280 -0.753385 -0.753387 -0.212508 -0.212508 -0.214494 -0.214495 -0.011293 -0.011290</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">-4.64905566e-06 -1.33703619e-06 3.73077609e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10560911e+03 2.43230779e+01 5.01761434e+02 -1.03335545e-01 1.28957664e-02 1.57573746e+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">-2.4244 -0.0019 -0.0012 0.0018 3.8430 11.7131 14.8668 30.1674 39.6967</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        x3="-10.738264"
                        y3="1.007613"
                        z3="0.002624"/>
                  <atom elementType="H"
                        id="a59"
                        x3="11.190596"
                        y3="1.457215"
                        z3="0.001519"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.190579"
                        y3="-1.457201"
                        z3="0.003161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">587.3247999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C38H16Cl2N2O2/c39-31-35-37(43-25-15-21-9-7-17-3-1-5-19-11-13-23(33(25)41-35)29(21)27(17)19)32(40)36-38(31)44-26-16-22-10-8-18-4-2-6-20-12-14-24(34(26)42-36)30(22)28(18)20/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,44,41,42,39,40,35,36,31,32,33,34,25,26,23,24,19,20,17,18,13,14,11,12,22,21,9,10,7,8,37,38,15,16,27,28,30,29,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,41.2,42.2/rA:60ClClOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s7;s8;s5s11;s6s12;s9;s10;s9;s10;s3s16;s4s15;s13s22;s14s21;s11;s12;s5;s6;s3s28;s4s27;s13;s14;s17s25;s18s26;s19s31;s20s32;s1s27s29;s2s28s30;s17;s18;s19;s20;s39s41;s40s42;s23;s24;s25;s26;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
