<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153590</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="O"
                        id="a1"
                        x3="-4.1601"
                        y3="0.8948"
                        z3="0.0524"/>
                  <atom elementType="N" id="a2" x3="0.3984" y3="3.9372" z3="0.0889"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.2314"
                        y3="-1.7078"
                        z3="-0.1765"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.1553"
                        y3="-0.3541"
                        z3="-0.1575"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.8541"
                        y3="-5.3123"
                        z3="0.4221"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7598"
                        y3="1.7401"
                        z3="-0.0011"/>
                  <atom elementType="C" id="a7" x3="1.3873" y3="2.9830" z3="0.0356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6521"
                        y3="1.9720"
                        z3="0.0320"/>
                  <atom elementType="C" id="a9" x3="2.7798" y3="3.1320" z3="0.0173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5732"
                        y3="1.9731"
                        z3="-0.0407"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9650"
                        y3="0.7029"
                        z3="-0.0788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8457"
                        y3="3.3523"
                        z3="0.0880"/>
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                        x3="1.5619"
                        y3="0.5813"
                        z3="-0.0592"/>
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                        x3="3.8046"
                        y3="-0.4109"
                        z3="-0.1362"/>
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                        x3="-1.7854"
                        y3="1.1320"
                        z3="0.0194"/>
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                        x3="3.3904"
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                        x3="-2.1162"
                        y3="3.9376"
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                        x3="4.9700"
                        y3="2.0536"
                        z3="-0.0619"/>
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                        x3="-3.0626"
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                        x3="-3.2232"
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                        x3="3.9597"
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                        x3="5.7028"
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                        z3="-0.1196"/>
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                        x3="-5.8503"
                        y3="-1.4999"
                        z3="-1.2633"/>
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                        z3="1.1179"/>
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                        x3="-7.0775"
                        y3="-2.1623"
                        z3="-1.2960"/>
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                        id="a32"
                        x3="-7.6957"
                        y3="-2.5441"
                        z3="-0.1052"/>
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                        id="a33"
                        x3="1.0619"
                        y3="-0.3822"
                        z3="-0.0773"/>
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                        id="a34"
                        x3="0.5525"
                        y3="4.9349"
                        z3="0.1242"/>
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                        x3="-1.5964"
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                        z3="-0.0217"/>
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                        x3="4.0236"
                        y3="4.6074"
                        z3="0.9449"/>
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                        y3="4.6747"
                        z3="-0.8407"/>
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                        x3="2.6471"
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                        x3="-2.2420"
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                        z3="0.1753"/>
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                        z3="-0.0351"/>
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                        z3="0.1524"/>
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                        x3="4.8098"
                        y3="-2.9478"
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                        y3="-2.7840"
                        z3="1.1956"/>
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                        y3="-4.0119"
                        z3="0.7832"/>
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                        y3="-4.2010"
                        z3="-0.9212"/>
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                        y3="-0.8513"
                        z3="0.8774"/>
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                        x3="-3.3704"
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                        z3="-0.9116"/>
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                        y3="-5.3609"
                        z3="-1.5298"/>
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                        x3="5.4731"
                        y3="-6.4361"
                        z3="-0.3387"/>
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                        id="a53"
                        x3="3.5749"
                        y3="-7.3943"
                        z3="0.6707"/>
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                        id="a54"
                        x3="2.6235"
                        y3="-6.6854"
                        z3="-0.6532"/>
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                        id="a55"
                        x3="2.1626"
                        y3="-6.4190"
                        z3="1.0426"/>
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                        id="a56"
                        x3="-5.3962"
                        y3="-1.3854"
                        z3="2.1092"/>
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                        x3="-5.3793"
                        y3="-1.2052"
                        z3="-2.1970"/>
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                        id="a58"
                        x3="-7.5690"
                        y3="-2.5602"
                        z3="2.0450"/>
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                        id="a59"
                        x3="-7.5519"
                        y3="-2.3803"
                        z3="-2.2483"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-8.6514"
                        y3="-3.0595"
                        z3="-0.1306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C 27 H 28 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3150999999997</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/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3981.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=000153590.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">000153590</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            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">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">19 24 7 12 34 14 21 41 14 22 23 25 26 7 8 13 9 12 15 10 16 11 18 13 14 17 33 19 35 36 37 38 20 39 22 40 20 42 23 43 44 45 46 47 27 48 49 50 51 52 53 54 55 28 29 30 56 31 57 32 58 32 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.3627 1.4261 1.3752 1.3747 1.0101 1.4185 1.4258 1.0142 1.3521 1.3488 1.4572 1.4644 1.4642 1.3928 1.4312 1.4105 1.4006 1.3949 1.4107 1.4057 1.4972 1.4088 1.3993 1.4085 1.396 1.3995 1.0857 1.3995 1.083 1.0953 1.0953 1.0933 1.3975 1.0849 1.3865 1.0849 1.3928 1.0875 1.5215 1.0941 1.0975 1.0851 1.0978 1.0988 1.5005 1.0982 1.0982 1.0943 1.0962 1.0972 1.0956 1.0961 1.0957 1.3905 1.3903 1.3949 1.0866 1.3949 1.0865 1.3947 1.0862 1.395 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">19 7 7 12 14 14 21 14 23 23 25 7 7 8 2 2 6 6 6 12 7 7 10 9 9 11 10 10 13 2 2 8 6 6 11 3 3 4 8 8 19 9 9 9 36 36 37 12 12 20 10 10 22 1 1 15 17 17 19 3 3 3 23 23 43 4 4 18 5 5 5 21 21 46 1 1 1 27 27 48 5 5 5 50 50 51 5 5 5 53 53 54 24 24 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">24 12 34 34 21 41 41 22 25 26 26 8 13 13 6 9 9 12 15 15 10 16 16 11 18 18 13 14 14 8 17 17 11 33 33 4 11 11 19 35 35 36 37 38 37 38 38 20 39 39 22 40 40 15 20 20 19 42 42 23 43 44 43 44 44 18 45 45 21 46 47 46 47 47 27 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 28 29 29 30 56 56 31 57 57 32 58 58 32 59 59 31 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">117.0139 110.8251 125.2366 123.9383 122.6274 116.2862 118.0951 116.3236 110.6414 110.6577 110.2443 107.4127 118.5556 134.0318 107.231 129.9133 122.8557 107.3481 134.0933 118.5586 118.2948 120.1474 121.5578 120.0513 121.1061 118.8426 120.4987 117.4401 122.0613 107.1831 130.0596 122.7572 119.744 117.8976 122.3555 116.2088 119.1828 124.6083 119.3532 116.4881 124.1584 110.3951 110.3973 113.086 109.3352 106.7291 106.7352 117.6196 121.4381 120.9423 118.6491 122.985 118.3659 119.5537 119.7147 120.7316 120.9798 119.0791 119.9411 111.2375 106.9468 109.9693 111.1032 109.6657 107.8285 124.1364 115.1613 120.7022 110.3464 109.8406 111.2413 108.671 109.9634 106.6794 109.0465 110.8001 110.9362 108.6038 108.1788 109.2058 111.9625 112.6099 110.2973 109.5804 104.5539 107.4366 110.6236 112.1587 110.5501 108.4109 106.5277 108.3709 119.6778 119.69 120.6322 119.6838 120.9551 119.3609 119.6884 120.969 119.3424 119.9955 120.0058 119.9987 119.9887 120.0111 120.0002 120.0114 119.9974 119.9912</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="154">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">24 24 19 19 19 12 12 34 34 7 7 34 34 21 21 41 41 14 14 14 41 41 41 22 22 14 14 25 25 25 26 26 26 23 23 23 26 26 26 23 23 23 25 25 25 8 8 13 13 7 7 13 13 7 7 8 8 2 2 6 6 6 6 15 15 6 6 12 12 7 7 16 16 7 7 7 10 10 10 9 9 18 18 9 9 11 11 10 10 14 14 10 10 13 13 2 2 8 8 8 8 35 35 12 12 39 39 10 10 40 40 1 1 15 15 3 3 3 43 43 43 44 44 44 1 1 48 48 49 49 24 24 29 29 24 24 28 28 27 27 56 56 27 27 57 57 28 28 58 58 29 29 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 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 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">19 19 24 24 24 7 7 7 7 12 12 12 12 14 14 14 14 21 21 21 21 21 21 14 14 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">15 20 27 48 49 6 9 6 9 8 17 8 17 4 11 4 11 23 43 44 23 43 44 3 11 18 45 21 46 47 21 46 47 50 51 52 50 51 52 53 54 55 53 54 55 2 9 2 9 12 15 12 15 11 33 11 33 10 16 10 16 2 17 2 17 19 35 19 35 11 18 11 18 36 37 38 36 37 38 13 14 13 14 22 40 22 40 6 33 6 33 3 4 3 4 20 39 20 39 1 20 1 20 19 42 19 42 4 45 4 45 17 42 17 42 5 46 47 5 46 47 5 46 47 28 29 28 29 28 29 30 56 30 56 31 57 31 57 32 58 32 58 32 59 32 59 31 60 31 60 30 60 30 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">-0.0564 -179.9962 -178.7011 61.8154 -59.6581 0.0072 179.9968 -179.9908 -0.0012 -0.0059 179.9997 179.9921 -0.0023 20.0255 -159.9925 -140.0064 39.9756 178.1179 -60.3995 56.4253 -22.191 99.2916 -143.8836 179.9841 0.0033 -0.0143 179.9969 -58.3981 -178.1858 63.934 179.1092 59.3215 -58.5586 74.3808 -49.6322 -169.6402 -162.8856 73.1014 -46.9066 -176.4383 62.388 -58.6828 60.8376 -60.3361 178.5931 -0.0055 -179.996 179.9914 0.0009 0.002 -179.9985 -179.9943 0.0052 -0.0042 179.3964 179.9918 -0.6076 -179.987 -0.0418 0.0012 179.9464 0.0023 179.9972 -179.9973 -0.0024 -179.9997 0.1666 -0.0002 -179.834 -0.0001 179.9902 -179.9444 0.0458 119.5499 -119.4446 0.0573 -60.5067 60.4988 -179.9994 -0.0032 179.9848 -179.9937 -0.0056 -179.9945 0.0135 -0.0042 -179.9962 0.0054 -179.3675 -179.9821 0.645 -179.9739 0.0064 0.0139 179.9942 179.9978 -0.0032 0.0042 -179.9969 -179.9383 0.0009 -0.1181 179.8211 -0.0035 179.9817 179.9976 -0.0172 0.015 -179.9968 -179.9926 -0.0045 179.9401 -0.045 0.001 -179.984 178.7885 -60.7201 55.7082 59.7638 -179.7448 -63.3165 -59.3424 61.1491 177.5774 -90.0262 89.9975 30.8109 -149.1654 149.2268 -30.7495 -179.9683 0.1685 0.0077 -179.8555 179.9787 -0.1812 0.0027 179.8427 -0.0101 -179.9611 179.8554 -0.0957 -0.0107 179.9564 -179.8534 0.1137 0.0021 -179.9651 179.9531 -0.0141 0.0084 179.9756 -179.9588 0.0084</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">338</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= 30876 NPrTT= 157836 LenC2= 22472 LenP2D= 65730.</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= 376 RedAO= T EigKep= 1.48D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 15 out of a maximum of 338</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">0.00042 0.00359 0.00510 0.00788 0.00824 0.00855 0.01135 0.01347 0.01395 0.01538 0.01612 0.01629 0.01883 0.01894 0.01946 0.01990 0.01994 0.02019 0.02023 0.02030 0.02035 0.02042 0.02062 0.02081 0.02088 0.02106 0.02110 0.02138 0.02148 0.02156 0.02156 0.02157 0.02157 0.02158 0.02168 0.02182 0.02183 0.02186 0.02188 0.02210 0.02212 0.02298 0.02436 0.02467 0.02967 0.04624 0.04968 0.05644 0.05651 0.06633 0.06917 0.07052 0.07067 0.07139 0.07173 0.07483 0.07569 0.09337 0.09454 0.11275 0.12876 0.13236 0.13811 0.15391 0.15820 0.15964 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16015 0.16017 0.16026 0.16045 0.16085 0.16134 0.16639 0.18052 0.18904 0.21932 0.21999 0.22001 0.22127 0.22359 0.22444 0.22508 0.23252 0.23439 0.23513 0.23692 0.23923 0.24359 0.24631 0.24743 0.24939 0.24997 0.25004 0.25023 0.25070 0.25216 0.29158 0.29887 0.30974 0.32607 0.32824 0.33699 0.33855 0.33886 0.33951 0.34002 0.34043 0.34143 0.34179 0.34194 0.34203 0.34206 0.34374 0.34420 0.34520 0.34682 0.35112 0.35167 0.35214 0.35232 0.35262 0.35272 0.35321 0.35342 0.35405 0.35421 0.35504 0.36317 0.36682 0.37196 0.38007 0.38328 0.38769 0.40029 0.41359 0.41463 0.42285 0.42371 0.42745 0.42916 0.43543 0.43828 0.44025 0.44540 0.44989 0.45109 0.45464 0.45547 0.45916 0.45982 0.46426 0.46486 0.46560 0.46696 0.47127 0.47174 0.47597 0.49324 0.51953 0.53963 0.54308 0.55306</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.87197156D-08.</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">0.00162151 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="328">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="328">2.66772 2.80050 2.65664 2.66296 1.92037 2.61632 2.77981 1.92503 2.56348 2.60522 2.79140 2.79181 2.79129 2.74103 2.75853 2.64531 2.65052 2.70659 2.67655 2.71801 2.86703 2.75219 2.72088 2.69074 2.76990 2.66630 2.07120 2.67250 2.06679 2.09092 2.09050 2.08572 2.65947 2.06936 2.63148 2.06495 2.69382 2.06756 2.91533 2.09421 2.08325 2.07142 2.09135 2.12985 2.85443 2.09709 2.09719 2.08349 2.11817 2.08694 2.08762 2.11754 2.08705 2.67811 2.67804 2.66951 2.07251 2.66956 2.07256 2.67311 2.07045 2.67308 2.07043 2.07087 2.03796 1.91471 2.18802 2.18042 2.13536 2.07795 2.05015 2.05353 1.98251 1.96168 1.95022 1.86957 2.08613 2.32748 1.87960 2.25819 2.14532 1.86476 2.32156 2.09686 2.04367 2.12778 2.11172 2.10698 2.12393 2.05221 2.09410 2.04850 2.14058 1.89612 2.26654 2.12052 2.08987 2.07680 2.11632 2.03012 2.10076 2.15230 2.06401 2.09603 2.12314 1.94439 1.94479 1.96131 1.86870 1.87009 1.86967 2.05965 2.12536 2.09818 2.08622 2.10890 2.08804 2.17654 1.99391 2.11273 2.11260 2.11356 2.05702 1.90574 1.92169 1.90985 1.94733 1.92198 1.85666 2.17268 2.00333 2.10711 1.96474 1.88511 1.94765 1.88965 1.90799 1.86498 1.88515 1.90068 1.90115 1.93964 1.93946 1.89709 1.92993 1.97130 1.90875 1.88696 1.87858 1.88554 1.91103 1.98166 1.91660 1.88095 1.88394 1.88693 2.10243 2.10251 2.07821 2.10407 2.08504 2.09406 2.10421 2.08485 2.09410 2.09444 2.09374 2.09500 2.09429 2.09385 2.09505 2.09114 2.09599 2.09606 0.00558 -3.13566 3.13586 1.02750 -1.03892 0.00347 -3.12559 3.13718 0.00812 -0.00094 3.14000 -3.13469 0.00625 -0.01536 3.13153 -2.93934 0.20755 2.99003 -1.14954 0.88523 -0.36590 1.77771 -2.47070 3.13049 -0.01657 -0.02103 3.13249 -1.25913 2.93875 0.89382 2.78823 0.70293 -1.34200 1.01545 -1.10173 3.08113 -3.02603 1.13997 -0.96035 -3.05425 1.12600 -0.98863 0.97622 -1.12673 3.04184 -0.00460 3.12546 3.14091 -0.01222 0.00400 -3.13757 3.14091 -0.00065 -0.00434 3.11672 -3.14079 -0.01973 3.13710 0.00209 0.00972 -3.12529 -0.00195 3.14023 3.13962 -0.00139 3.14121 0.00103 -0.00036 -3.14053 0.00861 -3.12043 -3.13950 0.01464 2.07787 -2.11954 -0.02097 -1.05689 1.02889 3.12746 -0.02472 3.12068 3.10483 -0.03296 3.12922 -0.00420 -0.00020 -3.13362 0.02219 -3.09840 -3.12342 0.03918 -3.10406 0.04321 0.04144 -3.09447 -3.13920 0.00153 0.00167 -3.14079 -3.13946 0.00176 0.00070 -3.14127 -0.00025 3.14046 -3.14099 -0.00029 0.02940 -3.12481 -3.12027 0.00871 3.13977 -0.00097 -0.00149 3.14096 3.08614 -1.11438 0.91123 0.95792 3.04058 -1.21698 -1.09968 0.98298 3.00860 -1.56382 1.56883 0.52004 -2.63048 2.63503 -0.51550 3.13150 -0.00286 -0.00128 -3.13564 -3.13156 0.00268 0.00121 3.13546 0.00137 -3.14142 3.13569 -0.00710 -0.00124 3.14143 -3.13545 0.00722 -0.00137 3.13945 3.14142 -0.00094 0.00130 -3.13951 -3.14137 0.00100</array>
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                     </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">0.000044 0.000006 0.009536 0.001622</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.006800e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">19 24 7 12 34 14 21 41 14 22 23 25 26 7 8 13 9 12 15 10 16 11 18 13 14 17 33 19 35 36 37 38 20 39 22 40 20 42 23 43 44 45 46 47 27 48 49 50 51 52 53 54 55 28 29 30 56 31 57 32 58 32 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4117 1.482 1.4058 1.4092 1.0162 1.3845 1.471 1.0187 1.3565 1.3786 1.4771 1.4774 1.4771 1.4505 1.4598 1.3998 1.4026 1.4323 1.4164 1.4383 1.5172 1.4564 1.4398 1.4239 1.4658 1.4109 1.096 1.4142 1.0937 1.1065 1.1062 1.1037 1.4073 1.0951 1.3925 1.0927 1.4255 1.0941 1.5427 1.1082 1.1024 1.0962 1.1067 1.1271 1.5105 1.1097 1.1098 1.1025 1.1209 1.1044 1.1047 1.1206 1.1044 1.4172 1.4172 1.4126 1.0967 1.4127 1.0968 1.4145 1.0956 1.4145 1.0956 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">19 7 7 12 14 14 21 14 23 23 25 7 7 8 2 2 6 6 6 12 7 7 10 9 9 11 10 10 13 2 2 8 6 6 11 3 3 4 8 8 19 9 9 9 36 36 37 12 12 20 10 10 22 1 1 15 17 17 19 3 3 3 23 23 43 4 4 18 5 5 5 21 21 46 1 1 1 27 27 48 5 5 5 50 50 51 5 5 5 53 53 54 24 24 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">24 12 34 34 21 41 41 22 25 26 26 8 13 13 6 9 9 12 15 15 10 16 16 11 18 18 13 14 14 8 17 17 11 33 33 4 11 11 19 35 35 36 37 38 37 38 38 20 39 39 22 40 40 15 20 20 19 42 42 23 43 44 43 44 44 18 45 45 21 46 47 46 47 47 27 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 28 29 29 30 56 56 31 57 57 32 58 58 32 59 59 31 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">116.7666 109.7048 125.3644 124.9291 122.347 119.0575 117.4649 117.6584 113.5897 112.3959 111.7394 107.1183 119.5264 133.3548 107.6933 129.3848 122.9179 106.843 133.0158 120.1412 117.0937 121.9127 120.9925 120.7212 121.6922 117.5829 119.983 117.3702 122.6464 108.6399 129.8634 121.4968 119.741 118.9919 121.2564 116.3172 120.3646 123.3175 118.2591 120.0936 121.6472 111.4051 111.4284 112.3745 107.0686 107.1483 107.124 118.0092 121.7741 120.2167 119.5314 120.8313 119.6357 124.7067 114.2427 121.0506 121.043 121.0982 117.8588 109.1909 110.1045 109.4263 111.5738 110.1212 106.379 124.4854 114.7824 120.7287 112.5713 108.0091 111.592 108.269 109.3197 106.8553 108.0109 108.901 108.9276 111.1329 111.1227 108.6952 110.5771 112.9471 109.3632 108.115 107.6349 108.0334 109.494 113.5408 109.8129 107.7708 107.9416 108.1132 120.4602 120.465 119.0729 120.5542 119.4639 119.9806 120.5625 119.4533 119.9829 120.0026 119.9627 120.0346 119.9942 119.9685 120.0373 119.8135 120.0911 120.0954</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">24 24 19 19 19 12 12 34 34 7 7 34 34 21 21 41 41 14 14 14 41 41 41 22 22 14 14 25 25 25 26 26 26 23 23 23 26 26 26 23 23 23 25 25 25 8 8 13 13 7 7 13 13 7 7 8 8 2 2 6 6 6 6 15 15 6 6 12 12 7 7 16 16 7 7 7 10 10 10 9 9 18 18 9 9 11 11 10 10 14 14 10 10 13 13 2 2 8 8 8 8 35 35 12 12 39 39 10 10 40 40 1 1 15 15 3 3 3 43 43 43 44 44 44 1 1 48 48 49 49 24 24 29 29 24 24 28 28 27 27 56 56 27 27 57 57 28 28 58 58 29 29 59</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-4.1601"
                                 y3="0.8948"
                                 z3="0.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N" id="a2" x3="0.3984" y3="3.9372" z3="0.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N"
                                 id="a3"
                                 x3="3.2314"
                                 y3="-1.7078"
                                 z3="-0.1765">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.1553"
                                 y3="-0.3541"
                                 z3="-0.1575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.8541"
                                 y3="-5.3123"
                                 z3="0.4221">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7598"
                                 y3="1.7401"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.3873" y3="2.9830" z3="0.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6521"
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                                 z3="0.0320">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a9" x3="2.7798" y3="3.1320" z3="0.0173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a10"
                                 x3="3.5732"
                                 y3="1.9731"
                                 z3="-0.0407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9650"
                                 y3="0.7029"
                                 z3="-0.0788">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8457"
                                 y3="3.3523"
                                 z3="0.0880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5619"
                                 y3="0.5813"
                                 z3="-0.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.8046"
                                 y3="-0.4109"
                                 z3="-0.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7854"
                                 y3="1.1320"
                                 z3="0.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3904"
                                 y3="4.4984"
                                 z3="0.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1162"
                                 y3="3.9376"
                                 z3="0.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.9700"
                                 y3="2.0536"
                                 z3="-0.0619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.0626"
                                 y3="1.7024"
                                 z3="0.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.2232"
                                 y3="3.0848"
                                 z3="0.1186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9597"
                                 y3="-2.8815"
                                 z3="0.1769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.7028"
                                 y3="0.8780"
                                 z3="-0.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.0838"
                                 y3="-4.1222"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.9291"
                                 y3="-0.5113"
                                 z3="-0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.0049"
                                 y3="-5.4529"
                                 z3="-0.4725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.0121"
                                 y3="-6.5084"
                                 z3="0.3563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.2494"
                                 y3="-1.2234"
                                 z3="-0.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.8600"
                                 y3="-1.6009"
                                 z3="1.1505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.8503"
                                 y3="-1.4999"
                                 z3="-1.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.0871"
                                 y3="-2.2635"
                                 z3="1.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.0775"
                                 y3="-2.1623"
                                 z3="-1.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.6957"
                                 y3="-2.5441"
                                 z3="-0.1052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.0619"
                                 y3="-0.3822"
                                 z3="-0.0773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.5525"
                                 y3="4.9349"
                                 z3="0.1242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.5964"
                                 y3="0.0664"
                                 z3="-0.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.0236"
                                 y3="4.6074"
                                 z3="0.9449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.9915"
                                 y3="4.6747"
                                 z3="-0.8407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.6471"
                                 y3="5.2990"
                                 z3="0.1014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.2420"
                                 y3="5.0143"
                                 z3="0.1753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.5078"
                                 y3="2.9954"
                                 z3="-0.0351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.4026"
                                 y3="-1.8149"
                                 z3="-0.7512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.2217"
                                 y3="3.5143"
                                 z3="0.1524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.8098"
                                 y3="-2.9478"
                                 z3="-0.5086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.3563"
                                 y3="-2.7840"
                                 z3="1.1956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.7875"
                                 y3="0.9016"
                                 z3="-0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.2438"
                                 y3="-4.0119"
                                 z3="0.7832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.6493"
                                 y3="-4.2010"
                                 z3="-0.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.3711"
                                 y3="-0.8513"
                                 z3="0.8774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.3704"
                                 y3="-0.7804"
                                 z3="-0.9116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.7974"
                                 y3="-4.7364"
                                 z3="-0.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.7305"
                                 y3="-5.3609"
                                 z3="-1.5298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.4731"
                                 y3="-6.4361"
                                 z3="-0.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.5749"
                                 y3="-7.3943"
                                 z3="0.6707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.6235"
                                 y3="-6.6854"
                                 z3="-0.6532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.1626"
                                 y3="-6.4190"
                                 z3="1.0426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.3962"
                                 y3="-1.3854"
                                 z3="2.1092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.3793"
                                 y3="-1.2052"
                                 z3="-2.1970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.5690"
                                 y3="-2.5602"
                                 z3="2.0450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.5519"
                                 y3="-2.3803"
                                 z3="-2.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.6514"
                                 y3="-3.0595"
                                 z3="-0.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 28 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3150999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1320899 0.0680879 0.0458237</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-9.95661 -9.95567 -9.95167 -9.93710 -9.93569 -9.91386 -9.91190 -9.91085 -9.90864 -9.90849 -9.90637 -9.90568 -9.90554 -9.90527 -9.90508 -9.90476 -9.90458 -9.90450 -9.90408 -9.90375 -9.90333 -9.90268 -9.90218 -9.89931 -9.89914 -9.89587 -9.88233 -0.99007 -0.91945 -0.88104 -0.84858 -0.82037 -0.79409 -0.78726 -0.77754 -0.73525 -0.71671 -0.71356 -0.69270 -0.68427 -0.67634 -0.66927 -0.65402 -0.63714 -0.63266 -0.62895 -0.60532 -0.58352 -0.56568 -0.56242 -0.55544 -0.54116 -0.53474 -0.52544 -0.52034 -0.49898 -0.49452 -0.48443 -0.46831 -0.45957 -0.45625 -0.43902 -0.43732 -0.43261 -0.42711 -0.42311 -0.41188 -0.40598 -0.40477 -0.40141 -0.39566 -0.39078 -0.38645 -0.38012 -0.37991 -0.37655 -0.37561 -0.37185 -0.37109 -0.36697 -0.35824 -0.35316 -0.34737 -0.34299 -0.33215 -0.32914 -0.32757 -0.32497 -0.31967 -0.31842 -0.31068 -0.30791 -0.30520 -0.30332 -0.29521 -0.29138 -0.27497 -0.27033 -0.25687 -0.24822 -0.23244 -0.23129 -0.20614 -0.20400 -0.19177 -0.17393 -0.16266 -0.15599</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="263">-0.07595 -0.04198 -0.04058 -0.03785 -0.01337 0.00194 0.01706 0.04683 0.05605 0.06898 0.07473 0.08238 0.08533 0.09252 0.10131 0.10734 0.11014 0.11155 0.11741 0.12158 0.12533 0.12693 0.12844 0.13205 0.13929 0.14038 0.14104 0.14746 0.14961 0.15193 0.15411 0.15855 0.16161 0.16308 0.16600 0.16849 0.17098 0.17709 0.17820 0.17977 0.18501 0.18948 0.19160 0.19586 0.19794 0.20260 0.20971 0.21513 0.21887 0.22020 0.22360 0.22975 0.23501 0.23767 0.23958 0.24507 0.24917 0.25267 0.25658 0.25795 0.26356 0.26701 0.26977 0.27275 0.27357 0.27631 0.28507 0.28957 0.29215 0.29425 0.29675 0.30003 0.30344 0.30684 0.30815 0.31159 0.31700 0.31945 0.32053 0.32717 0.33188 0.33393 0.33720 0.33798 0.35035 0.35354 0.35771 0.36092 0.36264 0.36529 0.36660 0.37031 0.37256 0.37578 0.37792 0.38419 0.38586 0.38800 0.39120 0.39600 0.40086 0.40212 0.40372 0.40874 0.40992 0.41422 0.41779 0.41909 0.42367 0.42675 0.42865 0.43721 0.44420 0.44734 0.45141 0.45267 0.45604 0.46999 0.47176 0.48401 0.48821 0.49135 0.49536 0.49670 0.50523 0.50839 0.51947 0.52430 0.54132 0.54388 0.56464 0.56822 0.57735 0.58455 0.58674 0.59297 0.60205 0.60913 0.61807 0.62340 0.63092 0.63648 0.64245 0.64736 0.65458 0.65934 0.66854 0.66897 0.68467 0.69096 0.70175 0.70594 0.71501 0.72878 0.74341 0.74618 0.74982 0.76271 0.76875 0.79262 0.79710 0.82720 0.83685 0.84483 0.85086 0.85893 0.86020 0.86654 0.88759 0.89087 0.89887 0.91022 0.91291 0.92298 0.92611 0.93925 0.94193 0.95040 0.95676 0.96516 0.97064 0.98606 0.99484 1.00324 1.01183 1.02100 1.02726 1.03883 1.04240 1.05169 1.06912 1.07232 1.08754 1.09441 1.10126 1.10505 1.10791 1.11859 1.12072 1.13086 1.13864 1.14660 1.16061 1.16772 1.16903 1.17448 1.18655 1.19394 1.20351 1.20666 1.22906 1.24702 1.26117 1.27251 1.28995 1.30444 1.30940 1.31564 1.33765 1.35413 1.36358 1.37088 1.39750 1.44060 1.46857 1.48201 1.50638 1.51467 1.55940 1.60423 1.85783 22.28400 22.34475 22.45273 22.51756 22.52432 22.53469 22.55750 22.56219 22.58553 22.59196 22.59856 22.60357 22.61570 22.62753 22.65006 22.65798 22.67808 22.67981 22.68434 22.70177 22.72729 22.74989 22.78480 22.80333 22.80922 22.85533 22.88692 31.52732 31.53452 31.53716 31.60315 41.58880</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="N"
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                           </atom>
                           <atom elementType="N"
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                              </property>
                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 x3="-7.462766"
                                 y3="-2.053434"
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-7.404734"
                                 y3="-2.111216"
                                 z3="-1.325461">
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                           </atom>
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                                 id="a32"
                                 x3="-8.085107"
                                 y3="-2.362878"
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                           </atom>
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                                 x3="0.519159"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.578896"
                                 y3="-0.028883"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.0108"
                                 y3="4.789486"
                                 z3="1.031052">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.114795"
                                 y3="4.772872"
                                 z3="-0.74532">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.667312"
                                 y3="5.425376"
                                 z3="0.054689">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.337081"
                                 y3="4.982577"
                                 z3="-0.105995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.567792"
                                 y3="3.107685"
                                 z3="0.238916">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.448922"
                                 y3="-1.842241"
                                 z3="-0.191843">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.283972"
                                 y3="3.377192"
                                 z3="-0.133661">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.912334"
                                 y3="-2.916328"
                                 z3="-0.866398">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.006126"
                                 y3="-2.825112"
                                 z3="0.898632">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.904643"
                                 y3="1.005966"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.921457"
                                 y3="-4.126955"
                                 z3="1.175464">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.620402"
                                 y3="-4.142235"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.543294"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.502258"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
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                                 y3="-4.880504"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.917678"
                                 y3="-5.891834"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.367471"
                                 y3="-6.612003"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.182417"
                                 y3="-7.434175"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.582527"
                                 y3="-6.838835"
                                 z3="0.164165">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.235753"
                                 y3="-6.328231"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.986501"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.883394"
                                 y3="-2.349279"
                                 z3="-2.281811">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-9.091208"
                                 y3="-2.797025"
                                 z3="-0.124677">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 28 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3150999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1287448 0.0629366 0.0432546</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= 351 351 351 351 351 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="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="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="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="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= 30876 NPrTT= 157836 LenC2= 21893 LenP2D= 63936.</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= 376 RedAO= T EigKep= 1.66D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 348 348 348 349 349 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">-1337.61149028292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.78666902228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175178739366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.02887180773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242202785452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.04353939233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014667584595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08438317202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040843779694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08820115639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003817984361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08846702598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265869595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08853569711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068671134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875406549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218368374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875271183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001353658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875512723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002415405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875526662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875535558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875536067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875536121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875536129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.08875536120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</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">-1338.08875536</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.333650979069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.864965267011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.317211628934e+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">Keep J ints in memory in canonical form, NReq=2538978316.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448062 IEndB=      448062 NGot=  2818572288 MDV=   306385101</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306385101 LenY=   306243284</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-8.95279545e-01 2.95234465e-01 -4.68318580e-01</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">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036346109 0.011219312 0.000832577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009698049 0.039334724 0.001336523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012500107 0.037054438 0.000434421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007460332 -0.020217407 0.003809656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002802074 -0.005854004 0.004336533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009276527 -0.051378122 -0.002874722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029848837 0.019350485 0.000037118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024557157 -0.025520735 -0.000416275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018039304 0.018544902 0.001052219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005812385 0.022303072 0.000413806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028632232 0.000819634 -0.002782289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011074378 0.014193012 0.000686504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022201967 0.009098128 0.000912021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013689481 -0.059978094 -0.006025011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025052964 0.000438683 -0.000355951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943447 0.002091703 0.000104726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001677056 0.001116733 0.000011526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027592114 -0.000036238 -0.000842318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024778359 -0.014828967 -0.000846389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011324146 0.021178636 0.000983906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014435883 -0.005222881 -0.004583126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013220341 0.014180183 0.002857539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320414 0.008191073 0.012271087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006594889 -0.022542523 -0.001204960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014422938 -0.008299995 0.007604796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150400 -0.002951117 0.010581733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018105370 0.011783701 0.001224313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003154154 -0.002610129 0.011728061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208816 -0.001641071 -0.012133224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005332859 -0.002937466 0.011336777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005289133 -0.002036091 -0.011188828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011382231 -0.005983508 -0.000497269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000610054 -0.006639787 0.001804154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002087814 0.005715726 0.000232875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003760293 -0.006667873 -0.000046459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006770043 0.002737994 0.003435397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006692843 0.002988587 -0.003493424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004965561 0.004397901 0.000263826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001913248 0.006466902 0.000283254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239805 0.005379300 -0.000022452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006540497 -0.001058994 0.000195015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005625425 -0.000903834 0.000064669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009980397 -0.005594720 -0.000998987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003052936 -0.000484411 0.004094974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008078236 0.001052250 -0.000182345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379121 -0.001203480 0.004989618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689905 0.000053377 -0.016706464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007325773 -0.000083705 0.005292623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007433837 0.000628421 -0.005274002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001370024 0.005981011 -0.000362157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398892 0.002310797 -0.014239690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813457 -0.006524574 0.001566177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004293999 -0.004016176 0.000584960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006467139 -0.004182280 -0.013225973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005181364 0.002403944 0.003185971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004378909 0.002340569 0.004736203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004459290 0.002746367 -0.004555154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002984657 -0.001919430 0.005524409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003004133 -0.001470963 -0.005782354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005853522 -0.003312993 -0.000170143</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059978094</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011825072</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">-1338.12847101347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850542304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034409572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850532716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850557345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850559263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850559961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850560003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850560006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12850560003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1338.12850560</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.331361530842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.744440774456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.258402429578e+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">Keep J ints in memory in canonical form, NReq=2538978316.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448062 IEndB=      448062 NGot=  2818572288 MDV=   306385101</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306385101 LenY=   306243284</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="376">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-18.785280 -14.039459 -14.011143 -13.991570 -13.968266 -9.964657 -9.958987 -9.958105 -9.944857 -9.943419 -9.924147 -9.920852 -9.918417 -9.914785 -9.913855 -9.913620 -9.913126 -9.912747 -9.912091 -9.912060 -9.911985 -9.911971 -9.911885 -9.911734 -9.911680 -9.911167 -9.909962 -9.909132 -9.907686 -9.904825 -9.900665 -9.884212 -0.959065 -0.898371 -0.877061 -0.837755 -0.812501 -0.784511 -0.774861 -0.769496 -0.725530 -0.708384 -0.703319 -0.686146 -0.679799 -0.672763 -0.665047 -0.648342 -0.636144 -0.626469 -0.625402 -0.597446 -0.582038 -0.562637 -0.554461 -0.552269 -0.538127 -0.531722 -0.521999 -0.515964 -0.493479 -0.487275 -0.477103 -0.465594 -0.453754 -0.450914 -0.430801 -0.430605 -0.430008 -0.422282 -0.419662 -0.409888 -0.400661 -0.397590 -0.394744 -0.393313 -0.385221 -0.383029 -0.382670 -0.377667 -0.376732 -0.370976 -0.369135 -0.367622 -0.365768 -0.357324 -0.350707 -0.343656 -0.341402 -0.329744 -0.327520 -0.324966 -0.322860 -0.322024 -0.319143 -0.311734 -0.308011 -0.307007 -0.303462 -0.295724 -0.286679 -0.278960 -0.268707 -0.256413 -0.244927 -0.231329 -0.230303 -0.210955 -0.200147 -0.189228 -0.175364 -0.162146 -0.156417 -0.072280 -0.050535 -0.043068 -0.039814 -0.017578 -0.005103 0.014323 0.041995 0.047911 0.058074 0.066701 0.072900 0.080518 0.086656 0.098165 0.101015 0.104035 0.105163 0.111257 0.112985 0.116759 0.119275 0.124435 0.126667 0.126910 0.133291 0.134227 0.138045 0.141247 0.145598 0.147555 0.149329 0.153636 0.154527 0.156038 0.157759 0.159313 0.168715 0.171055 0.174378 0.178821 0.179825 0.185136 0.187636 0.189269 0.195204 0.201977 0.206362 0.210795 0.215271 0.217237 0.220859 0.226504 0.227565 0.231592 0.240688 0.242312 0.246682 0.252842 0.254707 0.255566 0.257412 0.263370 0.268918 0.269226 0.275099 0.276730 0.283233 0.286884 0.289924 0.294356 0.294912 0.301038 0.301332 0.304182 0.306963 0.311019 0.315174 0.318882 0.321021 0.323503 0.329709 0.332295 0.335675 0.342130 0.345522 0.349753 0.351503 0.355016 0.356506 0.357641 0.365028 0.365426 0.366306 0.370264 0.372494 0.373741 0.374885 0.379241 0.386953 0.391853 0.396288 0.396931 0.401380 0.402679 0.405337 0.408053 0.409099 0.416475 0.419490 0.421520 0.424550 0.426620 0.431925 0.434202 0.440904 0.443447 0.447595 0.451904 0.468834 0.472574 0.477234 0.481852 0.485453 0.493739 0.501510 0.502589 0.505652 0.515976 0.537607 0.541756 0.546941 0.555749 0.564382 0.575328 0.581075 0.593881 0.603614 0.604926 0.617230 0.617968 0.622331 0.622784 0.630013 0.633216 0.640993 0.650538 0.658238 0.662751 0.663981 0.684500 0.698517 0.702211 0.713166 0.718255 0.729488 0.735762 0.749373 0.776191 0.784883 0.792929 0.813187 0.832612 0.836713 0.846521 0.847488 0.855794 0.859439 0.879226 0.881724 0.888386 0.897747 0.906189 0.913698 0.920311 0.928483 0.932508 0.946532 0.954223 0.956641 0.966764 0.978143 0.987025 0.997690 1.007296 1.014187 1.024309 1.027756 1.043040 1.047093 1.053584 1.068549 1.074127 1.077314 1.082198 1.094234 1.100542 1.104809 1.119206 1.125803 1.132477 1.139562 1.152634 1.153250 1.159194 1.163899 1.182558 1.189669 1.200761 1.205352 1.213774 1.238023 1.257294 1.265895 1.279392 1.284154 1.290481 1.297538 1.321758 1.348060 1.349834 1.382252 1.402591 1.436351 1.457723 1.460290 1.493119 1.511374 1.525901 1.580110 1.822497 22.277450 22.327975 22.452092 22.509406 22.514845 22.516629 22.547543 22.556801 22.574050 22.584448 22.590822 22.597086 22.605942 22.620461 22.636701 22.643453 22.660345 22.662447 22.670306 22.682991 22.720175 22.734439 22.758023 22.773751 22.782257 22.827840 22.848763 31.514653 31.525884 31.528394 31.595558 41.574589</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">29.116105 22.045040 22.045595 22.050242 22.045848 15.955089 15.956633 15.957687 15.953036 15.953515 15.958175 15.954602 15.958175 15.954136 15.953929 15.955514 15.951949 15.956194 15.952772 15.953968 15.956085 15.955008 15.951468 15.956071 15.955753 15.957831 15.953419 15.957744 15.953481 15.954932 15.955811 15.953376 2.512995 1.794212 1.828563 1.751158 1.865571 1.499644 1.568641 1.628299 1.562978 1.610887 1.626270 1.618810 1.606817 1.636128 1.758017 1.650783 1.418045 1.534625 1.642084 1.536561 1.537641 1.556780 1.668616 1.430280 1.589442 1.492274 1.465885 1.501556 1.528583 1.312294 1.469210 1.057667 1.651667 1.417127 1.199409 1.150856 1.310747 1.274154 1.342062 1.382831 1.310561 1.342237 1.278259 1.075051 1.230293 1.297504 1.236032 1.375370 1.219219 1.398519 1.345008 1.048161 1.454167 1.493699 1.112773 1.042358 1.364950 1.220358 1.096205 1.313899 1.271435 1.233395 1.592229 1.408066 1.455868 1.273092 1.328893 1.578896 1.227819 2.076050 1.300940 1.442810 1.209564 1.136300 1.217921 1.426567 1.428994 1.882150 1.637974 1.640664 1.577163 1.420711 1.518719 1.392023 1.627551 1.563048 1.738098 1.608812 1.344439 1.359055 1.833758 1.853013 1.175054 1.275504 1.296306 1.204139 1.213178 1.341199 1.364837 1.339801 1.382743 1.815949 1.157535 1.269655 1.123960 1.156001 1.228842 1.195235 1.364973 1.310028 1.170119 1.549461 1.523982 1.400972 1.624493 1.399422 1.413975 1.374155 1.470659 1.429029 1.084204 1.377909 1.374410 1.443925 1.370208 1.301886 1.508230 1.512087 1.360838 1.676125 0.873536 1.440197 1.226775 1.462755 1.222520 1.313628 1.361520 1.421960 1.737931 1.476646 1.133254 1.508424 1.621561 1.701797 1.405849 1.477786 1.691973 1.459406 1.655956 1.408286 1.495316 1.402299 1.519493 1.515916 1.904556 1.386746 1.400790 1.655623 1.253325 1.308147 1.355497 1.594065 1.314610 1.977567 1.324456 1.795498 1.636479 1.738158 1.801883 2.041393 1.393553 1.828981 1.938657 1.712855 1.755480 2.135365 2.060875 2.219251 1.840444 2.071685 1.625113 2.071702 1.650473 1.816317 1.602768 1.896129 1.900181 2.107458 1.902537 1.822732 2.187595 2.224465 2.103803 2.029390 2.188186 1.988081 2.179101 1.781540 2.251132 2.127862 1.956722 2.288088 2.135878 2.000330 1.706102 1.895827 1.660555 2.346123 2.248181 1.588565 1.824570 2.377330 2.757374 2.433223 2.011400 2.147625 2.272661 1.704321 2.615642 2.074753 2.918845 2.024909 2.358037 2.450529 2.626855 2.691800 2.520795 3.024450 2.071742 2.009272 2.441215 2.500070 2.898149 2.131005 2.632025 2.091738 2.802122 2.265088 2.466559 2.317517 2.304660 2.418537 2.525122 2.724868 2.818720 2.718590 2.476037 2.695934 2.649784 2.665158 2.729483 2.780148 2.812250 2.819303 2.892987 2.956557 3.016550 2.820857 2.695968 2.884858 2.807096 2.848403 2.765368 2.845582 2.861861 2.794736 2.684268 2.733934 3.066880 2.659762 2.639086 2.694399 2.667450 2.595445 2.673513 2.820096 2.702755 2.590182 2.837167 2.778265 2.640085 2.655471 2.825822 2.890001 2.893191 2.545173 2.692227 2.808610 2.814210 2.748579 2.657944 2.906024 2.901340 2.920981 2.800775 2.849247 3.108778 3.063224 2.661845 2.960916 2.958766 2.872098 3.248154 2.920465 2.976634 3.035096 3.864677 3.038083 3.799162 3.480285 4.062654 5.385439 57.410615 57.407307 57.408258 57.401024 57.396002 57.409205 57.406549 57.409425 57.403496 57.409246 57.400731 57.407781 57.401113 57.402574 57.394278 57.388433 57.387609 57.395127 57.406875 57.401017 57.401540 57.395466 57.393544 57.381379 57.395147 57.399045 57.383781 80.071252 80.071100 80.071019 80.071602 105.840858</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.331361530842D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16758.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 10:09:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                        x3="4.73481823"
                        y3="-5.70787301"
                        z3="-1.22354856"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.513826"
                        y3="-6.55479158"
                        z3="0.71882217"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.47592561"
                        y3="-1.24088843"
                        z3="-0.07560733"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.16474179"
                        y3="-1.49624341"
                        z3="1.13631898"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.10682614"
                        y3="-1.55383232"
                        z3="-1.30539082"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.46276564"
                        y3="-2.05343394"
                        z3="1.12091979"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.40473403"
                        y3="-2.11121566"
                        z3="-1.32546118"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.0851074"
                        y3="-2.36287841"
                        z3="-0.11110299"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.13239311"
                        y3="-0.39156561"
                        z3="0.08560121"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.51915862"
                        y3="5.01404751"
                        z3="-0.01936526"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.57889649"
                        y3="-0.02888299"
                        z3="-0.01079879"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.01080036"
                        y3="4.78948598"
                        z3="1.031052"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.11479526"
                        y3="4.77287168"
                        z3="-0.74532039"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.6673121"
                        y3="5.42537611"
                        z3="0.05468931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.33708078"
                        y3="4.9825771"
                        z3="-0.10599546"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.56779247"
                        y3="3.10768462"
                        z3="0.23891602"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.44892188"
                        y3="-1.84224097"
                        z3="-0.19184306"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.28397175"
                        y3="3.37719189"
                        z3="-0.13366095"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.91233397"
                        y3="-2.91632841"
                        z3="-0.86639837"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.00612625"
                        y3="-2.82511178"
                        z3="0.89863224"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.90464345"
                        y3="1.00596589"
                        z3="0.34169676"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.92145667"
                        y3="-4.12695538"
                        z3="1.17546378"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.62040214"
                        y3="-4.1422353"
                        z3="-0.5930195"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.5432938"
                        y3="-0.91779916"
                        z3="0.8637291"/>
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                        id="a49"
                        x3="-3.50225809"
                        y3="-0.9566581"
                        z3="-0.93889586"/>
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                        id="a50"
                        x3="5.3600343"
                        y3="-4.88050384"
                        z3="-1.59790749"/>
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                        id="a51"
                        x3="3.9176779"
                        y3="-5.89183391"
                        z3="-1.96841368"/>
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                        id="a52"
                        x3="5.36747076"
                        y3="-6.61200273"
                        z3="-1.17982865"/>
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                        id="a53"
                        x3="4.18241714"
                        y3="-7.4341753"
                        z3="0.72773548"/>
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                        id="a54"
                        x3="2.58252736"
                        y3="-6.83883458"
                        z3="0.16416531"/>
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                        id="a55"
                        x3="3.23575332"
                        y3="-6.32823121"
                        z3="1.76337287"/>
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                        id="a56"
                        x3="-5.68477906"
                        y3="-1.25131166"
                        z3="2.09154145"/>
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                        id="a57"
                        x3="-5.58177354"
                        y3="-1.3534205"
                        z3="-2.24720619"/>
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                        id="a58"
                        x3="-7.98650116"
                        y3="-2.24671484"
                        z3="2.06365802"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.88339352"
                        y3="-2.34927934"
                        z3="-2.2818114"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-9.09120756"
                        y3="-2.79702474"
                        z3="-0.12467738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3150999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153590</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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(C27H28N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.24037"
                        y3="0.84124"
                        z3="-0.09181"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.3866"
                        y3="4.00653"
                        z3="-0.01478"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.42833"
                        y3="-1.70574"
                        z3="0.05279"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.28029"
                        y3="-0.30267"
                        z3="0.20764"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.22368"
                        y3="-5.40186"
                        z3="0.12837"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79967"
                        y3="1.73772"
                        z3="0.02601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41643"
                        y3="3.05055"
                        z3="0.02915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.64515"
                        y3="1.94186"
                        z3="-0.01524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.80507"
                        y3="3.2402"
                        z3="0.0838"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.62624"
                        y3="2.06009"
                        z3="0.12589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.02483"
                        y3="0.73391"
                        z3="0.10084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.86374"
                        y3="3.35711"
                        z3="-0.04127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.60815"
                        y3="0.5956"
                        z3="0.06447"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9315"
                        y3="-0.41764"
                        z3="0.11966"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.74668"
                        y3="1.05166"
                        z3="-0.0317"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.42516"
                        y3="4.62467"
                        z3="0.10686"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.16474"
                        y3="3.90137"
                        z3="-0.08521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.06144"
                        y3="2.13981"
                        z3="0.2092"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.04979"
                        y3="1.59956"
                        z3="-0.07363"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.2538"
                        y3="3.01014"
                        z3="-0.10093"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.29849"
                        y3="-2.89178"
                        z3="0.05595"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.81203"
                        y3="0.9681"
                        z3="0.26225"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.42864"
                        y3="-4.15857"
                        z3="0.19233"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.09327"
                        y3="-0.6330"
                        z3="-0.0571"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.73482"
                        y3="-5.70787"
                        z3="-1.22355"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.51383"
                        y3="-6.55479"
                        z3="0.71882"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.47593"
                        y3="-1.24089"
                        z3="-0.07561"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.16474"
                        y3="-1.49624"
                        z3="1.13632"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.10683"
                        y3="-1.55383"
                        z3="-1.30539"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.46277"
                        y3="-2.05343"
                        z3="1.12092"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.40473"
                        y3="-2.11122"
                        z3="-1.32546"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.08511"
                        y3="-2.36288"
                        z3="-0.1111"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.13239"
                        y3="-0.39157"
                        z3="0.0856"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.51916"
                        y3="5.01405"
                        z3="-0.01937"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.5789"
                        y3="-0.02888"
                        z3="-0.0108"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.0108"
                        y3="4.78949"
                        z3="1.03105"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.11479"
                        y3="4.77287"
                        z3="-0.74532"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.66731"
                        y3="5.42538"
                        z3="0.05469"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.33708"
                        y3="4.98258"
                        z3="-0.1060"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.56779"
                        y3="3.10769"
                        z3="0.23892"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.44892"
                        y3="-1.84224"
                        z3="-0.19184"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.28397"
                        y3="3.37719"
                        z3="-0.13366"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.91233"
                        y3="-2.91633"
                        z3="-0.8664"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.00613"
                        y3="-2.82511"
                        z3="0.89863"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.90464"
                        y3="1.00597"
                        z3="0.3417"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.92146"
                        y3="-4.12695"
                        z3="1.17546"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.6204"
                        y3="-4.14224"
                        z3="-0.59302"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.54329"
                        y3="-0.9178"
                        z3="0.86373"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.50226"
                        y3="-0.95666"
                        z3="-0.9389"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.36003"
                        y3="-4.8805"
                        z3="-1.59791"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.91768"
                        y3="-5.89183"
                        z3="-1.96841"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.36747"
                        y3="-6.6120"
                        z3="-1.17983"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.18242"
                        y3="-7.43417"
                        z3="0.72774"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.58253"
                        y3="-6.83884"
                        z3="0.16417"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.23575"
                        y3="-6.32823"
                        z3="1.76337"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.68478"
                        y3="-1.25131"
                        z3="2.09154"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.58177"
                        y3="-1.35342"
                        z3="-2.24721"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.9865"
                        y3="-2.24672"
                        z3="2.06366"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.88339"
                        y3="-2.34928"
                        z3="-2.28181"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-9.09121"
                        y3="-2.79703"
                        z3="-0.12468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C 27 H 28 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3150999999997</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/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5685.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=000153590-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">000153590</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">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000207 0.000046 0.100096 0.022332</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.347078e-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">2816.5482662080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">C27H28N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.386488"
                                 y3="-0.727038"
                                 z3="0.044327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.041863"
                                 y3="-4.165474"
                                 z3="0.071859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.423038"
                                 y3="1.352163"
                                 z3="-0.027981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.188889"
                                 y3="-0.161678"
                                 z3="-0.139197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.440669"
                                 y3="4.992403"
                                 z3="-0.14054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.591451"
                                 y3="-1.926376"
                                 z3="0.007339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.12793"
                                 y3="-3.273821"
                                 z3="0.029683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.863462"
                                 y3="-2.042714"
                                 z3="0.031386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.503201"
                                 y3="-3.547324"
                                 z3="-0.00344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.394493"
                                 y3="-2.4194"
                                 z3="-0.049543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.873853"
                                 y3="-1.059247"
                                 z3="-0.049943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.167287"
                                 y3="-3.441771"
                                 z3="0.072759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.467736"
                                 y3="-0.835553"
                                 z3="-0.034825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.848461"
                                 y3="0.035356"
                                 z3="-0.07124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.90945"
                                 y3="-1.087778"
                                 z3="0.021189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.038948"
                                 y3="-4.966747"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.499196"
                                 y3="-3.906194"
                                 z3="0.105881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.823238"
                                 y3="-2.586382"
                                 z3="-0.112099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.243648"
                                 y3="-1.555734"
                                 z3="0.052327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.532655"
                                 y3="-2.950984"
                                 z3="0.095103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.363083"
                                 y3="2.4836"
                                 z3="-0.034566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.643721"
                                 y3="-1.462745"
                                 z3="-0.17003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.573013"
                                 y3="3.798387"
                                 z3="-0.199287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.150343"
                                 y3="0.735069"
                                 z3="-0.007468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.951811"
                                 y3="5.285724"
                                 z3="1.214192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.809299"
                                 y3="6.177686"
                                 z3="-0.755572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.493961"
                                 y3="1.425164"
                                 z3="-0.015821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.150411"
                                 y3="1.704754"
                                 z3="-1.240297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.120688"
                                 y3="1.79236"
                                 z3="1.201027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.412575"
                                 y3="2.339116"
                                 z3="-1.249941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.382784"
                                 y3="2.426971"
                                 z3="1.196051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.030999"
                                 y3="2.702335"
                                 z3="-0.030692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.052669"
                                 y3="0.178041"
                                 z3="-0.075274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.113373"
                                 y3="-5.178983"
                                 z3="0.091318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.676572"
                                 y3="-0.019661"
                                 z3="-0.01141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.625483"
                                 y3="-5.179174"
                                 z3="-0.91389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.707326"
                                 y3="-5.144392"
                                 z3="0.863378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.2336"
                                 y3="-5.719664"
                                 z3="0.052098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.736656"
                                 y3="-4.974703"
                                 z3="0.138314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.270662"
                                 y3="-3.583254"
                                 z3="-0.122319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.450561"
                                 y3="1.550643"
                                 z3="0.201392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.583421"
                                 y3="-3.254972"
                                 z3="0.118441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.965319"
                                 y3="2.483906"
                                 z3="0.895723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.076243"
                                 y3="2.362932"
                                 z3="-0.866523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.732999"
                                 y3="-1.567302"
                                 z3="-0.23397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.077598"
                                 y3="3.783788"
                                 z3="-1.188797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.755183"
                                 y3="3.841476"
                                 z3="0.57504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.572344"
                                 y3="0.973599"
                                 z3="-0.924271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.552338"
                                 y3="1.034728"
                                 z3="0.878092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.521123"
                                 y3="4.427503"
                                 z3="1.60779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.13769"
                                 y3="5.528702"
                                 z3="1.945322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.63833"
                                 y3="6.149506"
                                 z3="1.167446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.529746"
                                 y3="7.015087"
                                 z3="-0.766702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.889727"
                                 y3="6.524799"
                                 z3="-0.21748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.531595"
                                 y3="5.953893"
                                 z3="-1.800817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.673783"
                                 y3="1.418293"
                                 z3="-2.185585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.620887"
                                 y3="1.573734"
                                 z3="2.152479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.911479"
                                 y3="2.550532"
                                 z3="-2.202206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.858541"
                                 y3="2.706515"
                                 z3="2.142574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-9.009189"
                                 y3="3.196315"
                                 z3="-0.036559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 28 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3150999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1287448 0.0629366 0.0432546</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= 30876 NPrTT= 157836 LenC2= 21893 LenP2D= 63936.</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= 376 RedAO= T EigKep= 1.66D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 348 348 348 348 349 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">-1337.68743313968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.84821281474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160779675059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.05595757445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207744759715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07077088679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014813312339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12439719352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053626306729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12794736989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003550176370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12826956578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000322195883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12836243086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092865085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12836880799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006377133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851794402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149136027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851784472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851844821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851876681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851879481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851879715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851879725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851879729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.12851879727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1338.12851880</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.331361454473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.744440282763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.258402043284e+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">Keep J ints in memory in canonical form, NReq=2538978940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448686 IEndB=      448686 NGot=  2818572288 MDV=   306384477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306384477 LenY=   306242660</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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= 2818571308 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="9">Keep J ints in memory in canonical form, NReq=2538548090.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 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="6">Solving linear equations simultaneously, MaxMat= 0.</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">180 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 1.39D+03 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 3.47D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 1.54D+00 7.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 8.52D-04 1.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 1.37D-07 2.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 1.44D-11 2.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 3.66D-15 4.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 864 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 373.01 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">530.616 -11.453 390.763 -2.741 -0.874 197.648</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">959.398 9.995 725.690 -12.412 -3.603 359.255</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">PT8003.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 10:26:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.78529 -14.03946 -14.01115 -13.99156 -13.96826 -9.96466 -9.95900 -9.95811 -9.94487 -9.94342 -9.92415 -9.92084 -9.91842 -9.91480 -9.91386 -9.91362 -9.91313 -9.91274 -9.91210 -9.91206 -9.91198 -9.91198 -9.91189 -9.91173 -9.91168 -9.91117 -9.90997 -9.90913 -9.90769 -9.90483 -9.90067 -9.88421 -0.95907 -0.89837 -0.87706 -0.83775 -0.81250 -0.78451 -0.77486 -0.76950 -0.72553 -0.70838 -0.70332 -0.68615 -0.67980 -0.67276 -0.66505 -0.64835 -0.63614 -0.62647 -0.62540 -0.59745 -0.58204 -0.56264 -0.55446 -0.55227 -0.53813 -0.53172 -0.52200 -0.51597 -0.49348 -0.48728 -0.47710 -0.46559 -0.45376 -0.45092 -0.43080 -0.43061 -0.43001 -0.42228 -0.41966 -0.40989 -0.40066 -0.39759 -0.39475 -0.39332 -0.38522 -0.38303 -0.38267 -0.37767 -0.37673 -0.37098 -0.36914 -0.36762 -0.36577 -0.35733 -0.35071 -0.34366 -0.34140 -0.32974 -0.32752 -0.32497 -0.32286 -0.32203 -0.31915 -0.31174 -0.30801 -0.30701 -0.30346 -0.29573 -0.28668 -0.27896 -0.26871 -0.25642 -0.24493 -0.23133 -0.23030 -0.21096 -0.20015 -0.18923 -0.17537 -0.16215 -0.15642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="263">-0.07229 -0.05053 -0.04306 -0.03982 -0.01758 -0.00511 0.01432 0.04199 0.04791 0.05807 0.06670 0.07290 0.08051 0.08666 0.09816 0.10102 0.10403 0.10516 0.11125 0.11298 0.11675 0.11928 0.12443 0.12667 0.12691 0.13329 0.13423 0.13804 0.14124 0.14559 0.14755 0.14933 0.15364 0.15452 0.15604 0.15776 0.15931 0.16871 0.17104 0.17437 0.17882 0.17983 0.18514 0.18764 0.18927 0.19520 0.20198 0.20636 0.21079 0.21527 0.21723 0.22083 0.22651 0.22756 0.23159 0.24067 0.24228 0.24667 0.25284 0.25470 0.25556 0.25740 0.26337 0.26890 0.26924 0.27509 0.27671 0.28323 0.28686 0.28992 0.29435 0.29491 0.30103 0.30133 0.30416 0.30696 0.31101 0.31517 0.31887 0.32101 0.32350 0.32969 0.33229 0.33566 0.34214 0.34551 0.34975 0.35150 0.35501 0.35650 0.35765 0.36502 0.36542 0.36630 0.37026 0.37249 0.37374 0.37488 0.37923 0.38695 0.39183 0.39630 0.39694 0.40138 0.40268 0.40532 0.40807 0.40909 0.41646 0.41949 0.42152 0.42455 0.42661 0.43192 0.43421 0.44091 0.44344 0.44757 0.45191 0.46883 0.47257 0.47723 0.48186 0.48545 0.49377 0.50150 0.50259 0.50567 0.51598 0.53760 0.54176 0.54694 0.55575 0.56437 0.57534 0.58106 0.59389 0.60363 0.60493 0.61724 0.61798 0.62234 0.62279 0.63002 0.63322 0.64099 0.65055 0.65820 0.66272 0.66400 0.68450 0.69852 0.70220 0.71316 0.71826 0.72948 0.73576 0.74938 0.77620 0.78489 0.79293 0.81319 0.83262 0.83672 0.84651 0.84748 0.85579 0.85944 0.87922 0.88173 0.88838 0.89775 0.90619 0.91369 0.92031 0.92848 0.93252 0.94652 0.95422 0.95664 0.96675 0.97814 0.98702 0.99768 1.00730 1.01418 1.02430 1.02775 1.04302 1.04708 1.05356 1.06855 1.07412 1.07729 1.08218 1.09425 1.10054 1.10477 1.11919 1.12580 1.13247 1.13957 1.15263 1.15323 1.15920 1.16389 1.18254 1.18963 1.20075 1.20535 1.21376 1.23801 1.25729 1.26589 1.27938 1.28414 1.29045 1.29753 1.32176 1.34806 1.34984 1.38226 1.40256 1.43635 1.45772 1.46030 1.49311 1.51137 1.52590 1.58011 1.82249 22.27744 22.32798 22.45208 22.50940 22.51485 22.51663 22.54755 22.55680 22.57405 22.58444 22.59083 22.59708 22.60594 22.62046 22.63670 22.64345 22.66035 22.66245 22.67030 22.68299 22.72017 22.73444 22.75802 22.77376 22.78225 22.82783 22.84876 31.51465 31.52589 31.52839 31.59556 41.57458</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">O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.259690 -0.473634 -0.386605 -0.054383 -0.082825 0.208673 -0.018842 0.197538 0.227488 0.361112 0.231948 0.205650 -0.655379 -0.023047 -0.529486 -0.831916 -0.354165 -0.362166 0.312889 -0.360576 -0.323438 -0.382526 -0.382639 -0.452673 -0.617718 -0.612940 0.477902 -0.390271 -0.390868 -0.227983 -0.228072 -0.231376 0.201504 0.299733 0.252617 0.244594 0.244398 0.205256 0.234393 0.235126 0.300601 0.251401 0.222945 0.255591 0.227531 0.226342 0.158895 0.207842 0.206818 0.232666 0.184660 0.224104 0.223485 0.185343 0.227970 0.235141 0.234816 0.228078 0.227973 0.230197</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.259690 -0.173901 -0.086005 -0.054383 -0.082825 0.208673 -0.018842 0.197538 0.227488 0.361112 0.231948 0.205650 -0.453875 -0.023047 -0.276868 -0.137668 -0.119772 -0.127039 0.312889 -0.109175 0.155098 -0.154995 0.002598 -0.038014 0.023710 0.023858 0.477902 -0.155130 -0.156052 0.000095 -0.000099 -0.001179</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.11225235e+00 1.27799987e-01 2.94116716e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.30616415e+02 -1.14528625e+01 3.90762706e+02 -2.74114385e+00 -8.73948315e-01 1.97648396e+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">-13.8054 -10.5646 -2.5003 -0.0005 -0.0002 0.0005 3.5271 6.2117 15.5778</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        z3="1.031052"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.114795"
                        y3="4.772872"
                        z3="-0.74532"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.667312"
                        y3="5.425376"
                        z3="0.054689"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.337081"
                        y3="4.982577"
                        z3="-0.105995"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.567792"
                        y3="3.107685"
                        z3="0.238916"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.448922"
                        y3="-1.842241"
                        z3="-0.191843"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.283972"
                        y3="3.377192"
                        z3="-0.133661"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.912334"
                        y3="-2.916328"
                        z3="-0.866398"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.006126"
                        y3="-2.825112"
                        z3="0.898632"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.904643"
                        y3="1.005966"
                        z3="0.341697"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.921457"
                        y3="-4.126955"
                        z3="1.175464"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.620402"
                        y3="-4.142235"
                        z3="-0.593019"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.543294"
                        y3="-0.917799"
                        z3="0.863729"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.502258"
                        y3="-0.956658"
                        z3="-0.938896"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.360034"
                        y3="-4.880504"
                        z3="-1.597907"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.917678"
                        y3="-5.891834"
                        z3="-1.968414"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.367471"
                        y3="-6.612003"
                        z3="-1.179829"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.182417"
                        y3="-7.434175"
                        z3="0.727735"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.582527"
                        y3="-6.838835"
                        z3="0.164165"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.235753"
                        y3="-6.328231"
                        z3="1.763373"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.684779"
                        y3="-1.251312"
                        z3="2.091541"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.581774"
                        y3="-1.35342"
                        z3="-2.247206"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.986501"
                        y3="-2.246715"
                        z3="2.063658"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.883394"
                        y3="-2.349279"
                        z3="-2.281811"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-9.091208"
                        y3="-2.797025"
                        z3="-0.124677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3150999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,29-30H,13-14,17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,25,26,32,30,31,28,29,20,17,18,22,21,23,15,13,24,9,27,19,10,8,6,11,12,7,14,4,3,2,5,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2/rA:60ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s9;s10;s2s8;s6s11;s3s4s11;s8;s9;s12;s10;s1s15;s17s19;s3;s4s18;s5s21;s1;s5;s5;s24;s27;s27;s28;s29;s30s31;s13;s2;s15;s16;s16;s16;s17;s18;s3;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
