<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259501</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-7.11858"
                        y3="1.97312"
                        z3="1.16192"/>
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                        id="a2"
                        x3="4.13133"
                        y3="-0.03362"
                        z3="-1.67202"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.3160"
                        y3="-2.11572"
                        z3="1.66071"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.43923"
                        y3="-1.5591"
                        z3="2.74808"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.43475"
                        y3="0.30576"
                        z3="-3.01835"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.59773"
                        y3="-1.47468"
                        z3="-1.95348"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.48091"
                        y3="-0.31681"
                        z3="1.64541"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.39005"
                        y3="-2.19991"
                        z3="-0.5484"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.69735"
                        y3="1.78114"
                        z3="0.37053"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-7.33801"
                        y3="-1.11353"
                        z3="-1.4955"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-8.16702"
                        y3="0.99952"
                        z3="-0.6402"/>
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                        id="a12"
                        x3="4.45538"
                        y3="-0.15746"
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                        x3="-9.04822"
                        y3="0.10144"
                        z3="-2.66173"/>
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                        x3="-4.19752"
                        y3="-1.01484"
                        z3="1.34344"/>
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                        x3="-3.22195"
                        y3="-0.20964"
                        z3="0.46347"/>
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                        x3="-4.55409"
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                        z3="0.68137"/>
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                        id="a17"
                        x3="-2.6796"
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                  <atom elementType="C"
                        id="a18"
                        x3="-6.31832"
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                        x3="-6.36076"
                        y3="-1.15929"
                        z3="-0.45944"/>
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                        z3="-1.53667"/>
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                        z3="-0.91293"/>
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                        z3="-0.26823"/>
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                        y3="1.4463"
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                        y3="-0.09302"
                        z3="0.76111"/>
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                        y3="0.80214"
                        z3="-1.21322"/>
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                        id="a31"
                        x3="3.65476"
                        y3="0.07286"
                        z3="-0.55073"/>
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                        x3="6.11218"
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                        z3="1.74688"/>
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                        x3="7.66211"
                        y3="-0.27072"
                        z3="-2.03121"/>
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                        x3="-3.71409"
                        y3="-1.23011"
                        z3="2.33482"/>
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                        x3="-2.38027"
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                        z3="0.14735"/>
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                        id="a36"
                        x3="-3.72418"
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                        z3="-0.48166"/>
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                        id="a37"
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                        z3="1.43726"/>
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                        x3="-2.21122"
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                        z3="1.43439"/>
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                        z3="-0.87715"/>
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                        z3="-0.38215"/>
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                        x3="-7.21624"
                        y3="-1.69997"
                        z3="-2.32073"/>
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                        id="a45"
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                        y3="-1.41939"
                        z3="-0.41784"/>
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                        x3="6.63004"
                        y3="1.30338"
                        z3="0.85926"/>
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                        x3="7.86939"
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                        z3="0.63781"/>
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                        id="a48"
                        x3="-0.07995"
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                        z3="-1.56305"/>
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                        y3="-0.15611"
                        z3="1.77524"/>
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                        y3="0.03209"
                        z3="1.52358"/>
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                        id="a51"
                        x3="2.25852"
                        y3="1.86932"
                        z3="-1.92791"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.93249"
                        y3="-0.86375"
                        z3="1.40059"/>
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                        id="a53"
                        x3="7.56029"
                        y3="1.76226"
                        z3="-1.32057"/>
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                        id="a54"
                        x3="5.99288"
                        y3="0.98985"
                        z3="-1.65613"/>
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                        id="a55"
                        x3="-9.5517"
                        y3="-0.74663"
                        z3="-2.89625"/>
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                        id="a56"
                        x3="-9.67001"
                        y3="0.91452"
                        z3="-2.65023"/>
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                        id="a57"
                        x3="7.52443"
                        y3="-2.65363"
                        z3="2.47475"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.85567"
                        y3="-0.36518"
                        z3="-3.61805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H25N7O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.2572999999997</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/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/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-27578.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=000259501.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259501</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 16 14 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 2 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 21 21 23 23 23 24 24 24 25 25 26 26 27 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">20 31 32 57 32 33 58 33 14 18 39 16 19 42 17 21 43 19 22 44 20 22 23 31 50 22 55 56 15 16 34 17 35 36 37 38 40 41 19 20 25 26 24 32 45 30 46 47 28 48 29 49 28 29 31 51 52 33 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.2107 1.223 1.3677 0.9977 1.2095 1.3798 0.9935 1.2082 1.4918 1.4322 1.0302 1.4972 1.4259 1.0251 1.481 1.4024 1.0203 1.425 1.4282 1.0197 1.4295 1.3183 1.477 1.4038 1.0211 1.4176 1.0138 1.0236 1.5409 1.5534 1.1238 1.5369 1.1088 1.1095 1.1142 1.113 1.1143 1.116 1.3746 1.4872 1.4205 1.4161 1.5449 1.5282 1.1395 1.5287 1.1088 1.1124 1.3866 1.0869 1.3897 1.0865 1.4084 1.4033 1.4835 1.0942 1.0927 1.4979 1.1112 1.1263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">32 33 14 14 18 16 16 19 17 17 21 19 19 22 20 23 23 31 22 22 55 7 7 7 15 15 16 14 14 14 17 17 35 8 8 8 14 14 37 9 9 9 15 15 40 7 7 19 8 8 10 1 1 11 9 9 25 10 10 11 12 12 12 24 24 32 23 23 23 30 30 46 21 21 28 21 21 29 28 28 29 25 25 27 26 26 27 24 24 24 33 33 53 2 2 12 3 3 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">57 58 18 39 39 19 42 42 21 43 43 22 44 44 22 31 50 50 55 56 56 15 16 34 16 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 40 41 40 41 41 19 20 20 10 18 18 11 18 18 25 26 26 11 13 13 24 32 45 32 45 45 30 46 47 46 47 47 28 48 48 29 49 49 29 31 31 27 51 51 27 52 52 33 53 54 53 54 54 12 27 27 4 23 23 6 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">112.7119 112.7655 112.8564 112.911 110.9635 114.4427 111.3248 114.3607 121.386 113.9538 116.5734 117.0719 119.2136 120.6319 121.6797 121.6615 116.6824 121.6542 116.3917 113.4372 111.4321 114.5666 107.3506 106.3284 111.0486 109.3623 107.8862 112.1216 109.7293 109.7259 109.8487 110.3912 104.7676 112.1155 111.4541 106.765 108.4663 110.2061 107.7425 112.4854 109.2975 107.1482 110.6962 110.6737 106.2913 120.0798 118.2484 121.5273 116.4211 123.2287 120.1187 121.0546 123.7188 115.2236 118.3019 122.1376 119.4538 124.0032 115.0045 120.9459 112.7452 107.0051 109.5911 110.152 108.6835 108.5825 111.5431 110.3174 109.4136 109.3904 109.8307 106.2036 119.7977 120.3157 119.8863 119.8529 120.3482 119.7953 119.4588 117.9303 122.561 120.6974 120.1772 119.1234 120.7225 119.2022 120.0694 112.1006 110.8752 110.3571 110.5732 107.307 105.3529 120.0929 124.4541 115.4245 120.5391 110.544 128.9158 119.4869 109.5575 130.9533</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">57 57 58 58 18 18 18 39 39 39 14 14 39 39 19 19 19 42 42 42 16 16 42 42 21 21 21 43 43 43 17 17 43 43 22 22 44 44 19 19 44 44 22 22 20 20 31 31 31 50 50 50 23 23 50 50 55 55 56 56 7 7 7 16 16 16 34 34 34 7 7 7 15 15 15 34 34 34 14 14 14 35 35 35 36 36 36 7 7 20 20 7 7 19 19 9 9 26 26 9 9 25 25 12 12 12 32 32 32 45 45 45 12 12 24 24 45 45 23 23 23 46 46 46 47 47 47 21 21 48 48 21 21 49 49 29 29 31 31 28 28 31 31 28 28 29 29 24 24 53 53 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">32 32 33 33 14 14 14 14 14 14 18 18 18 18 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 21 21 21 21 19 19 19 19 22 22 22 22 20 20 22 22 23 23 23 23 23 23 31 31 31 31 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 30 30 30 30 30 30 30 30 30 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">4 23 6 30 15 16 34 15 16 34 19 20 19 20 14 37 38 14 37 38 10 18 10 18 15 40 41 15 40 41 25 26 25 26 8 18 8 18 11 13 11 13 1 18 10 13 24 32 45 24 32 45 2 27 2 27 10 11 10 11 17 35 36 17 35 36 17 35 36 8 37 38 8 37 38 8 37 38 9 40 41 9 40 41 9 40 41 8 10 8 10 1 11 1 11 28 48 28 48 29 49 29 49 30 46 47 30 46 47 30 46 47 3 4 3 4 3 4 33 53 54 33 53 54 33 53 54 27 51 27 51 27 52 27 52 25 51 25 51 26 52 26 52 2 12 2 12 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">1.9127 -178.4282 2.2366 -177.2732 68.6757 -55.1422 -170.4083 -58.1702 178.0119 62.7458 35.9561 -148.3466 163.8295 -20.4733 -37.9902 83.8164 -158.774 -169.5824 -47.7758 69.6338 -168.8025 16.7301 -38.6893 146.8432 -72.3296 51.0506 165.8277 75.2819 -161.3379 -46.5607 163.7879 -19.9908 16.9728 -166.8058 -170.7344 3.9158 -10.4447 164.2055 -3.8119 173.7225 -163.8068 13.7276 173.799 -5.5894 4.9134 -172.4811 87.4893 -151.2552 -33.7026 -93.0108 28.2447 145.7973 -7.9636 173.8945 172.5614 -5.5805 46.6635 -135.7197 177.9413 -4.4419 67.1944 -170.4511 -55.8519 -170.9849 -48.6304 65.9688 -52.0345 70.32 -175.0808 57.0634 -66.4368 175.8363 -68.8772 167.6226 49.8957 171.2892 47.7891 -69.9378 177.5809 54.9849 -62.6005 55.2943 -67.3017 175.1129 -59.7489 177.6551 60.0697 -15.4048 170.3239 169.0422 -5.2291 10.8403 -169.7896 -173.528 5.8421 175.556 -4.2071 -0.7696 179.4673 -175.0635 4.2442 1.1156 -179.5767 -84.3788 37.41 153.8967 156.1724 -82.0389 34.4478 37.3281 159.1169 -84.3965 174.003 -6.3743 -63.1152 116.5075 55.7908 -124.5865 -71.0566 164.8338 48.4907 166.6201 42.5106 -73.8326 50.4263 -73.6833 169.9736 -0.4167 179.0717 179.3474 -1.1642 -0.2772 -179.3915 -179.5887 1.2969 1.257 -178.2367 178.7531 -0.7406 -0.9055 178.2012 -178.2807 0.826 -35.9239 142.1264 141.4893 -40.4604 -145.128 35.437 -20.8503 159.7147 93.5536 -85.8813</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">325</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 158971 LenC2= 20044 LenP2D= 60216.</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= 380 RedAO= T EigKep= 5.75D-04 NBF= 380</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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 19 out of a maximum of 325</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="315">2.41691 2.41504 2.62836 1.88156 2.37045 2.64190 1.88075 2.36462 2.77404 2.65139 1.93320 2.79869 2.64658 1.92906 2.77238 2.62695 1.92687 2.66074 2.65012 1.93088 2.67971 2.50562 2.76974 2.62903 1.93236 2.62975 1.92298 1.92405 2.94073 2.95011 2.09442 2.92858 2.09286 2.08965 2.09576 2.08728 2.09633 2.08879 2.62141 2.77598 2.70524 2.70122 2.95639 2.88228 2.09108 2.90760 2.09151 2.08690 2.64401 2.07387 2.65733 2.06754 2.68873 2.68426 2.82359 2.06922 2.07388 2.86668 2.09321 2.08473 1.91333 1.90121 2.05857 2.14037 2.00100 2.05018 2.04559 2.08396 2.18726 2.04676 2.04628 2.07673 2.08870 2.09672 2.09419 2.12841 2.02714 2.10797 2.13353 2.00680 2.07116 1.98275 1.87377 1.88973 1.93998 1.90335 1.87035 1.95885 1.90801 1.90740 1.91488 1.90364 1.86885 1.92025 1.94426 1.89368 1.88777 1.92097 1.89687 1.98510 1.91040 1.88034 1.92059 1.90044 1.86256 2.09563 2.07655 2.11100 2.08727 2.12222 2.07288 2.14319 2.09659 2.04322 2.08781 2.13635 2.05901 2.16450 2.02649 2.09182 1.98902 1.87621 1.90015 1.91238 1.87309 1.91240 1.96844 1.90202 1.88114 1.90302 1.91814 1.88944 2.10942 2.08154 2.09222 2.10285 2.10033 2.07999 2.05704 2.05406 2.17186 2.11758 2.10992 2.05567 2.12032 2.05138 2.11087 1.96738 1.91956 1.95078 1.88046 1.88359 1.85739 2.10632 2.13388 2.04283 2.13729 1.95408 2.19143 2.13107 1.93769 2.21388 0.01136 3.12482 0.08824 -3.08656 1.31500 -0.83718 -2.85116 -1.37639 2.75462 0.74064 0.38483 -2.75309 3.11142 -0.02650 -0.70359 1.38978 -2.80604 2.91295 -1.27687 0.81049 -2.95448 0.23111 -0.29859 2.88699 -1.35155 0.80451 2.82343 1.70592 -2.42121 -0.40229 3.08548 -0.06305 0.02799 -3.12054 3.13164 -0.05270 -0.22851 2.87034 0.03251 -3.13893 -2.88950 0.22224 3.07367 -0.08876 0.04139 -3.06929 1.67799 -2.48230 -0.41203 -1.67398 0.44892 2.51918 -0.18833 2.97190 -3.10996 0.05027 0.44855 -2.72157 -3.09670 0.01636 1.02237 -3.13199 -1.09177 3.13790 -1.01646 1.02376 -1.08701 1.04180 3.08203 0.97032 -1.15698 3.05623 -1.20791 2.94797 0.87799 2.99713 0.86983 -1.20015 -3.11401 1.01867 -1.01711 1.04428 -1.10622 3.14118 -0.99770 3.13498 1.09919 -0.03755 -3.13550 3.10029 0.00234 0.04372 -3.07761 -3.09416 0.06769 3.13055 -0.01116 -0.00441 3.13706 -3.12091 0.02312 0.01386 -3.12530 -1.07757 1.03834 3.08511 3.10285 -1.06442 0.98234 1.02765 -3.13963 -1.09286 2.99439 -0.17637 -1.11872 1.99370 0.93202 -2.23874 -1.16788 3.01649 0.95739 2.99996 0.90114 -1.15796 0.93152 -1.16730 3.05679 -0.01049 3.12694 3.13122 -0.01453 -0.00873 -3.11269 3.13046 0.02650 0.01562 -3.12195 3.13551 -0.00205 -0.00601 3.09668 -3.12431 -0.02162 -0.24237 2.88027 2.87597 -0.28458 3.05328 -0.12347 -1.10876 1.99768 0.89044 -2.28631</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000008 0.007730 0.001562</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">-1.427093e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 21 21 23 23 23 24 24 24 25 25 26 26 27 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">20 31 32 57 32 33 58 33 14 18 39 16 19 42 17 21 43 19 22 44 20 22 23 31 50 22 55 56 15 16 34 17 35 36 37 38 40 41 19 20 25 26 24 32 45 30 46 47 28 48 29 49 28 29 31 51 52 33 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.279 1.278 1.3908 0.9957 1.2544 1.398 0.9952 1.2513 1.468 1.4031 1.023 1.481 1.4005 1.0208 1.4671 1.3901 1.0197 1.408 1.4023 1.0218 1.418 1.3259 1.4657 1.3912 1.0226 1.3916 1.0176 1.0182 1.5562 1.5611 1.1083 1.5498 1.1075 1.1058 1.109 1.1045 1.1093 1.1053 1.3872 1.469 1.4315 1.4294 1.5644 1.5253 1.1066 1.5387 1.1068 1.1043 1.3991 1.0974 1.4062 1.0941 1.4228 1.4204 1.4942 1.095 1.0975 1.517 1.1077 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">32 33 14 14 18 16 16 19 17 17 21 19 19 22 20 23 23 31 22 22 55 7 7 7 15 15 16 14 14 14 17 17 35 8 8 8 14 14 37 9 9 9 15 15 40 7 7 19 8 8 10 1 1 11 9 9 25 10 10 11 12 12 12 24 24 32 23 23 23 30 30 46 21 21 28 21 21 29 28 28 29 25 25 27 26 26 27 24 24 24 33 33 53 2 2 12 3 3 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">57 58 18 39 39 19 42 42 21 43 43 22 44 44 22 31 50 50 55 56 56 15 16 34 16 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 40 41 40 41 41 19 20 20 10 18 18 11 18 18 25 26 26 11 13 13 24 32 45 32 45 45 30 46 47 46 47 47 28 48 48 29 49 49 29 31 31 27 51 51 27 52 52 33 53 54 53 54 54 12 27 27 4 23 23 6 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">109.6296 108.9356 117.9367 122.6249 114.6422 117.4609 117.1893 119.3883 125.325 117.2646 117.2393 118.9887 119.6706 120.1406 119.9895 121.9421 116.1406 120.7847 122.2478 114.9809 118.6687 113.6052 107.3567 108.2715 111.1547 109.0538 107.1635 112.235 109.3206 109.2877 109.7101 109.075 107.0752 110.0265 111.397 108.4981 108.1606 110.0631 108.683 113.7387 109.4582 107.7339 110.0385 108.8923 106.7152 120.0715 118.9783 120.9499 119.5867 121.5984 118.7676 122.7996 120.1231 117.0668 119.624 122.4043 117.9704 124.016 116.1139 119.8482 113.9664 107.4958 108.8674 109.5708 107.3216 109.573 112.7947 108.9814 107.7806 109.03 109.8951 108.2539 120.8607 119.2646 119.8747 120.4861 120.339 119.1747 117.8565 117.6814 124.4496 121.3313 120.8929 117.7755 121.4866 117.5261 120.9519 112.7254 109.9819 111.7763 107.7478 107.9164 106.4134 120.6843 122.2577 117.0492 122.46 111.9602 125.5575 122.1028 111.0241 126.8424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="152">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">57 57 58 58 18 18 18 39 39 39 14 14 39 39 19 19 19 42 42 42 16 16 42 42 21 21 21 43 43 43 17 17 43 43 22 22 44 44 19 19 44 44 22 22 20 20 31 31 31 50 50 50 23 23 50 50 55 55 56 56 7 7 7 16 16 16 34 34 34 7 7 7 15 15 15 34 34 34 14 14 14 35 35 35 36 36 36 7 7 20 20 7 7 19 19 9 9 26 26 9 9 25 25 12 12 12 32 32 32 45 45 45 12 12 24 24 45 45 23 23 23 46 46 46 47 47 47 21 21 48 48 21 21 49 49 29 29 31 31 28 28 31 31 28 28 29 29 24 24 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">32 32 33 33 14 14 14 14 14 14 18 18 18 18 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 21 21 21 21 19 19 19 19 22 22 22 22 20 20 22 22 23 23 23 23 23 23 31 31 31 31 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 30 30 30 30 30 30 30 30 30 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">4 23 6 30 15 16 34 15 16 34 19 20 19 20 14 37 38 14 37 38 10 18 10 18 15 40 41 15 40 41 25 26 25 26 8 18 8 18 11 13 11 13 1 18 10 13 24 32 45 24 32 45 2 27 2 27 10 11 10 11 17 35 36 17 35 36 17 35 36 8 37 38 8 37 38 8 37 38 9 40 41 9 40 41 9 40 41 8 10 8 10 1 11 1 11 28 48 28 48 29 49 29 49 30 46 47 30 46 47 30 46 47 3 4 3 4 3 4 33 53 54 33 53 54 33 53 54 27 51 27 51 27 52 27 52 25 51 25 51 26 52 26 52 2 12 2 12 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">0.6667 179.0354 5.0517 -176.8363 75.3202 -47.9929 -163.3836 -78.8148 157.8721 42.4815 22.084 -157.697 178.2408 -1.5401 -40.3003 79.6415 -160.7625 166.9883 -73.0699 46.5261 -169.297 13.2352 -17.2043 165.3279 -77.4276 46.1021 161.7752 97.6711 -138.7992 -23.1261 176.7501 -3.6685 1.6502 -178.7683 179.4448 -3.0156 -13.0503 164.4893 1.8728 -179.8361 -165.572 12.7191 176.09 -5.0888 2.3617 -175.8692 96.1174 -142.2494 -23.6341 -95.9676 25.6656 144.2809 -10.7544 170.2997 -178.1173 2.9368 25.6716 -155.9615 -177.4426 0.9243 58.6006 -179.4328 -62.5385 179.8114 -58.222 58.6723 -62.2573 59.7093 176.6036 55.6018 -66.2839 175.1152 -69.2041 168.9103 50.3094 171.7261 49.8404 -68.7605 -178.4255 58.3612 -58.2799 59.8301 -63.3833 179.9757 -57.1642 179.6224 62.9813 -2.1714 -179.6594 177.6052 0.1172 2.5282 -176.3262 -177.2508 3.8948 179.3503 -0.6567 -0.2496 179.7434 -178.7994 1.3369 0.7887 -179.075 -61.7352 59.5016 176.7702 177.7869 -60.9763 56.2923 58.8847 -179.8785 -62.6099 171.5757 -10.1163 -64.0858 114.2222 53.4156 -128.2764 -66.9274 172.8112 54.8398 171.8634 51.602 -66.3694 53.3613 -66.9001 175.1285 -0.5981 179.1622 179.4089 -0.8308 -0.4984 -178.3565 179.3669 1.5088 0.888 -178.8795 179.6615 -0.106 -0.3401 177.4451 -179.0229 -1.2378 -13.7923 165.1357 164.8927 -16.1793 174.9429 -7.0556 -63.5201 114.4814 51.0172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-7.118584"
                                 y3="1.973124"
                                 z3="1.16192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.131326"
                                 y3="-0.033617"
                                 z3="-1.672018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.316004"
                                 y3="-2.115724"
                                 z3="1.660708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.439229"
                                 y3="-1.5591"
                                 z3="2.748082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.434747"
                                 y3="0.305758"
                                 z3="-3.018346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.597729"
                                 y3="-1.47468"
                                 z3="-1.953475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.480906"
                                 y3="-0.316809"
                                 z3="1.645413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.390046"
                                 y3="-2.199907"
                                 z3="-0.548396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.69735"
                                 y3="1.781143"
                                 z3="0.37053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-7.338006"
                                 y3="-1.113534"
                                 z3="-1.495499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-8.167023"
                                 y3="0.999517"
                                 z3="-0.640204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.45538"
                                 y3="-0.15746"
                                 z3="0.579143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-9.048222"
                                 y3="0.10144"
                                 z3="-2.661727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.197515"
                                 y3="-1.014836"
                                 z3="1.343444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.22195"
                                 y3="-0.209644"
                                 z3="0.463469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.554093"
                                 y3="-2.37407"
                                 z3="0.681366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.679602"
                                 y3="1.032526"
                                 z3="1.187911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.318322"
                                 y3="-0.168991"
                                 z3="0.492965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.360755"
                                 y3="-1.15929"
                                 z3="-0.459443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.199674"
                                 y3="1.026176"
                                 z3="0.411927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.407099"
                                 y3="1.282065"
                                 z3="0.140603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.188461"
                                 y3="0.033155"
                                 z3="-1.53667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.82541"
                                 y3="-0.696727"
                                 z3="0.461667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.886609"
                                 y3="0.407532"
                                 z3="0.258354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.357278"
                                 y3="1.851036"
                                 z3="-0.912932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.177105"
                                 y3="0.293691"
                                 z3="0.969598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.256909"
                                 y3="0.481427"
                                 z3="-0.268234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.668931"
                                 y3="1.446301"
                                 z3="-1.108956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.49551"
                                 y3="-0.093023"
                                 z3="0.761109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.011253"
                                 y3="0.802143"
                                 z3="-1.213217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.654757"
                                 y3="0.072861"
                                 z3="-0.55073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.112182"
                                 y3="-1.472298"
                                 z3="1.746878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.662106"
                                 y3="-0.270724"
                                 z3="-2.031213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.71409"
                                 y3="-1.230109"
                                 z3="2.334817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.380267"
                                 y3="-0.858574"
                                 z3="0.147351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.72418"
                                 y3="0.082567"
                                 z3="-0.481658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.068831"
                                 y3="-3.010563"
                                 z3="1.437264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.626897"
                                 y3="-2.903522"
                                 z3="0.366966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.343728"
                                 y3="0.587337"
                                 z3="2.119755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.211219"
                                 y3="0.749206"
                                 z3="2.158527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.508399"
                                 y3="1.738126"
                                 z3="1.434392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.761002"
                                 y3="-3.097213"
                                 z3="-0.877152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.115994"
                                 y3="2.328097"
                                 z3="-0.382152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.216244"
                                 y3="-1.699969"
                                 z3="-2.320733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.877464"
                                 y3="-1.419393"
                                 z3="-0.417841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.630039"
                                 y3="1.303384"
                                 z3="0.85926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.869393"
                                 y3="0.050254"
                                 z3="0.637811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.079951"
                                 y3="2.604376"
                                 z3="-1.563054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.396474"
                                 y3="-0.15611"
                                 z3="1.775243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.11665"
                                 y3="0.032092"
                                 z3="1.523582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.258523"
                                 y3="1.869323"
                                 z3="-1.927905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.932485"
                                 y3="-0.863748"
                                 z3="1.400587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.560294"
                                 y3="1.76226"
                                 z3="-1.320573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.992882"
                                 y3="0.989847"
                                 z3="-1.656134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.551701"
                                 y3="-0.746633"
                                 z3="-2.896245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.670014"
                                 y3="0.914518"
                                 z3="-2.650228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.524429"
                                 y3="-2.653629"
                                 z3="2.474748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.855672"
                                 y3="-0.365184"
                                 z3="-3.618052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a57" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a58" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a56" order="S"/>
                           <bond atomRefs2="a13 a55" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H25N7O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2572999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3169841 0.0317333 0.0309742</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-18.72268 -14.06709 -14.04108 -14.02840 -14.01965 -14.01525 -14.00823 -13.98144 -10.04318 -10.02677 -10.02522 -9.99398 -9.99248 -9.98597 -9.95705 -9.95660 -9.95439 -9.95295 -9.94473 -9.93409 -9.91014 -9.90970 -9.90648 -9.90555 -9.90400 -9.90395 -9.90319 -9.90245 -1.04524 -1.02580 -0.96742 -0.96259 -0.95705 -0.93747 -0.93361 -0.89103 -0.86519 -0.84749 -0.84143 -0.83018 -0.80799 -0.78033 -0.73804 -0.73284 -0.70090 -0.68612 -0.68367 -0.66890 -0.65245 -0.61617 -0.60664 -0.59627 -0.58898 -0.57518 -0.56359 -0.54249 -0.53856 -0.53666 -0.52982 -0.52511 -0.51111 -0.49652 -0.48359 -0.47529 -0.46459 -0.46059 -0.45693 -0.45154 -0.44116 -0.43509 -0.43259 -0.43002 -0.42707 -0.42509 -0.41485 -0.40977 -0.40549 -0.40179 -0.39975 -0.39198 -0.38935 -0.38344 -0.37588 -0.37185 -0.36827 -0.35831 -0.35483 -0.35240 -0.34859 -0.34483 -0.34363 -0.33712 -0.33313 -0.32860 -0.32477 -0.32015 -0.31997 -0.31428 -0.30979 -0.30953 -0.30269 -0.28498 -0.26895 -0.26669 -0.25199 -0.24506 -0.23809 -0.23380 -0.22674 -0.22014 -0.21863 -0.21535 -0.20256 -0.19452 -0.17664 -0.15722</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.05125 -0.04710 -0.04651 -0.03877 -0.02941 -0.02745 0.01742 0.02234 0.03101 0.03266 0.04970 0.05221 0.05634 0.06314 0.07078 0.07331 0.08398 0.08909 0.09252 0.09627 0.10342 0.10759 0.10836 0.11347 0.11954 0.12060 0.12440 0.12486 0.13203 0.14577 0.15226 0.15298 0.15527 0.15836 0.15905 0.16033 0.16628 0.16815 0.16922 0.17473 0.17862 0.18559 0.18757 0.19309 0.19641 0.19714 0.19924 0.21009 0.21126 0.22182 0.22450 0.22968 0.23235 0.23421 0.23818 0.24256 0.24635 0.25253 0.25677 0.26084 0.26262 0.27095 0.27424 0.27802 0.28769 0.28831 0.29315 0.30088 0.30496 0.30545 0.31114 0.31625 0.32236 0.32575 0.33058 0.33579 0.33942 0.34119 0.34597 0.35060 0.35270 0.35990 0.36272 0.37173 0.37477 0.37849 0.38270 0.38305 0.38751 0.39165 0.39633 0.39805 0.39842 0.40283 0.40613 0.41146 0.41169 0.41907 0.42351 0.42722 0.43900 0.44671 0.45050 0.45231 0.45321 0.45605 0.45980 0.46489 0.47226 0.48395 0.49205 0.49866 0.50613 0.50906 0.51098 0.51619 0.52595 0.53950 0.54276 0.54724 0.55325 0.55573 0.56013 0.56715 0.57375 0.58047 0.58944 0.59206 0.59993 0.60451 0.61595 0.62333 0.62966 0.64007 0.64385 0.65007 0.65519 0.66339 0.66635 0.67144 0.67816 0.68892 0.69202 0.69884 0.71406 0.73464 0.74326 0.75318 0.76333 0.77107 0.77158 0.77816 0.79150 0.79681 0.80881 0.81237 0.81902 0.82298 0.82714 0.83296 0.84720 0.84806 0.85903 0.86031 0.86590 0.87337 0.87981 0.88504 0.89074 0.89271 0.90305 0.91189 0.91827 0.92200 0.93065 0.94672 0.95517 0.96431 0.96993 0.97620 0.98275 0.99029 1.00581 1.00906 1.02509 1.03438 1.03891 1.04790 1.05550 1.06376 1.07007 1.07942 1.09097 1.09415 1.10320 1.12462 1.12898 1.15596 1.16223 1.17235 1.18226 1.19895 1.21317 1.22073 1.26433 1.27083 1.28685 1.32086 1.32933 1.34430 1.36271 1.39372 1.39598 1.41565 1.43615 1.48413 1.49301 1.50753 1.55549 1.56156 1.57093 1.59461 1.69118 1.71213 1.73970 1.74599 22.30092 22.33351 22.37287 22.41766 22.43328 22.49222 22.52442 22.56394 22.57480 22.57693 22.57893 22.59497 22.62245 22.63503 22.66135 22.67134 22.68061 22.69931 22.73751 22.80166 31.42152 31.46062 31.50885 31.51357 31.53554 31.53714 31.55330 41.45516 41.46345 41.52700 41.55133 41.58413 41.58669</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="380">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="380">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="380">-18.81261 -18.79414 -18.77583 -18.75725 -18.72822 -18.72268 -14.06709 -14.04108 -14.02840 -14.01965 -14.01525 -14.00823 -13.98144 -10.04318 -10.02677 -10.02522 -9.99398 -9.99248 -9.98597 -9.95705 -9.95660 -9.95439 -9.95295 -9.94473 -9.93409 -9.91014 -9.90970 -9.90648 -9.90555 -9.90400 -9.90395 -9.90319 -9.90245 -1.04524 -1.02580 -0.96742 -0.96259 -0.95705 -0.93747 -0.93361 -0.89103 -0.86519 -0.84749 -0.84143 -0.83018 -0.80799 -0.78033 -0.73804 -0.73284 -0.70090 -0.68612 -0.68367 -0.66890 -0.65245 -0.61617 -0.60664 -0.59627 -0.58898 -0.57518 -0.56359 -0.54249 -0.53856 -0.53666 -0.52982 -0.52511 -0.51111 -0.49652 -0.48359 -0.47529 -0.46459 -0.46059 -0.45693 -0.45154 -0.44116 -0.43509 -0.43259 -0.43002 -0.42707 -0.42509 -0.41485 -0.40977 -0.40549 -0.40179 -0.39975 -0.39198 -0.38935 -0.38344 -0.37588 -0.37185 -0.36827 -0.35831 -0.35483 -0.35240 -0.34859 -0.34483 -0.34363 -0.33712 -0.33313 -0.32860 -0.32477 -0.32015 -0.31997 -0.31428 -0.30979 -0.30953 -0.30269 -0.28498 -0.26895 -0.26669 -0.25199 -0.24506 -0.23809 -0.23380 -0.22674 -0.22014 -0.21863 -0.21535 -0.20256 -0.19452 -0.17664 -0.15722 -0.05125 -0.04710 -0.04651 -0.03877 -0.02941 -0.02745 0.01742 0.02234 0.03101 0.03266 0.04970 0.05221 0.05634 0.06314 0.07078 0.07331 0.08398 0.08909 0.09252 0.09627 0.10342 0.10759 0.10836 0.11347 0.11954 0.12060 0.12440 0.12486 0.13203 0.14577 0.15226 0.15298 0.15527 0.15836 0.15905 0.16033 0.16628 0.16815 0.16922 0.17473 0.17862 0.18559 0.18757 0.19309 0.19641 0.19714 0.19924 0.21009 0.21126 0.22182 0.22450 0.22968 0.23235 0.23421 0.23818 0.24256 0.24635 0.25253 0.25677 0.26084 0.26262 0.27095 0.27424 0.27802 0.28769 0.28831 0.29315 0.30088 0.30496 0.30545 0.31114 0.31625 0.32236 0.32575 0.33058 0.33579 0.33942 0.34119 0.34597 0.35060 0.35270 0.35990 0.36272 0.37173 0.37477 0.37849 0.38270 0.38305 0.38751 0.39165 0.39633 0.39805 0.39842 0.40283 0.40613 0.41146 0.41169 0.41907 0.42351 0.42722 0.43900 0.44671 0.45050 0.45231 0.45321 0.45605 0.45980 0.46489 0.47226 0.48395 0.49205 0.49866 0.50613 0.50906 0.51098 0.51619 0.52595 0.53950 0.54276 0.54724 0.55325 0.55573 0.56013 0.56715 0.57375 0.58047 0.58944 0.59206 0.59993 0.60451 0.61595 0.62333 0.62966 0.64007 0.64385 0.65007 0.65519 0.66339 0.66635 0.67144 0.67816 0.68892 0.69202 0.69884 0.71406 0.73464 0.74326 0.75318 0.76333 0.77107 0.77158 0.77816 0.79150 0.79681 0.80881 0.81237 0.81902 0.82298 0.82714 0.83296 0.84720 0.84806 0.85903 0.86031 0.86590 0.87337 0.87981 0.88504 0.89074 0.89271 0.90305 0.91189 0.91827 0.92200 0.93065 0.94672 0.95517 0.96431 0.96993 0.97620 0.98275 0.99029 1.00581 1.00906 1.02509 1.03438 1.03891 1.04790 1.05550 1.06376 1.07007 1.07942 1.09097 1.09415 1.10320 1.12462 1.12898 1.15596 1.16223 1.17235 1.18226 1.19895 1.21317 1.22073 1.26433 1.27083 1.28685 1.32086 1.32933 1.34430 1.36271 1.39372 1.39598 1.41565 1.43615 1.48413 1.49301 1.50753 1.55549 1.56156 1.57093 1.59461 1.69118 1.71213 1.73970 1.74599 22.30092 22.33351 22.37287 22.41766 22.43328 22.49222 22.52442 22.56394 22.57480 22.57693 22.57893 22.59497 22.62245 22.63503 22.66135 22.67134 22.68061 22.69931 22.73751 22.80166 31.42152 31.46062 31.50885 31.51357 31.53554 31.53714 31.55330 41.45516 41.46345 41.52700 41.55133 41.58413 41.58669</array>
                     <matrix cols="380"
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                                 z3="-0.715256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.957262"
                                 y3="-2.251243"
                                 z3="1.288062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.514637"
                                 y3="0.738396"
                                 z3="-1.694034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.72409"
                                 y3="-0.675188"
                                 z3="2.532565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.317036"
                                 y3="-1.036797"
                                 z3="0.484814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.609693"
                                 y3="-0.378346"
                                 z3="-0.5467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.335433"
                                 y3="-2.428514"
                                 z3="2.197967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.909021"
                                 y3="-2.83961"
                                 z3="1.182536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.332191"
                                 y3="1.132406"
                                 z3="2.020758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.136035"
                                 y3="1.217354"
                                 z3="1.664279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.436891"
                                 y3="1.842552"
                                 z3="0.627665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.820901"
                                 y3="-3.09394"
                                 z3="-0.291729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.96927"
                                 y3="2.099366"
                                 z3="-1.13635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.345833"
                                 y3="-1.935146"
                                 z3="-1.86476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.087891"
                                 y3="-1.422106"
                                 z3="-0.706233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.913615"
                                 y3="0.306135"
                                 z3="1.709084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.015545"
                                 y3="-0.62007"
                                 z3="0.642252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.098009"
                                 y3="2.172912"
                                 z3="-2.295514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.301473"
                                 y3="-0.038273"
                                 z3="1.446948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.065371"
                                 y3="-0.635118"
                                 z3="1.284059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.505063"
                                 y3="1.478444"
                                 z3="-2.414456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.05111"
                                 y3="-0.697971"
                                 z3="1.314457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.858112"
                                 y3="1.875675"
                                 z3="0.078328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.150918"
                                 y3="1.661939"
                                 z3="-0.339257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.527359"
                                 y3="-1.157993"
                                 z3="-2.716545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.779601"
                                 y3="0.570212"
                                 z3="-2.590189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.128432"
                                 y3="-3.741079"
                                 z3="1.802825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.660314"
                                 y3="1.527799"
                                 z3="-3.483838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a57" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a58" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a56" order="S"/>
                           <bond atomRefs2="a13 a55" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                        </bondArray>
                        <formula concise="C20H25N7O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2572999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3111069 0.0321545 0.0307830</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= 335 335 339 340 340 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 158971 LenC2= 20025 LenP2D= 60071.</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= 380 RedAO= T EigKep= 5.28D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 340 341 341 341 341 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.04169613518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.01888657937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.022809555809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.13014385094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.111257271567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.40087719906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270733348126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.65493882188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254061622816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.74820834518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093269523301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.75781145297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009603107786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76034889917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002537446207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76054635770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197458523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76059786383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051506135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76060743527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009571438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76034210094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000265334326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035296825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010867307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76034550836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007459890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035446378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008955421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035477566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035478520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035478585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035478587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.76035478596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-1609.76035479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.603285740395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.001485014848e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.675716391930e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      456426 IEndB=      456426 NGot=   939524096 MDV=   939229091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229091 LenY=   939084250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.73098497e-01 -2.11638838e+00 -6.75558866e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 8 8 7 7 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010698197 0.063223902 0.058002588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021138224 -0.004586783 -0.069651193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026699404 -0.011791060 -0.007673395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046855033 0.002762639 0.051879192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013824982 0.020901391 -0.017871681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011224734 -0.068649655 0.014989193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008813418 0.007108131 -0.013119321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010336289 0.007558807 0.013626442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367377 -0.010625918 0.005078057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799850 0.020374892 0.010481277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002490650 -0.000395709 -0.007292079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812832 -0.002371969 -0.004403176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277718 0.001118595 0.013733227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393360 -0.010143357 0.007215717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114686 -0.002000751 -0.004956989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005989246 -0.008777980 0.001793480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431647 0.011497691 0.001873914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005966077 0.005665571 0.016700215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002188594 -0.012400737 -0.019794227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006430879 -0.067534443 -0.057042917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012439362 0.012255732 0.000325846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085272 -0.010398884 -0.005939419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012188183 -0.010425614 -0.002258202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009675790 0.002039323 0.005859092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979810 -0.000715478 0.001212437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007807805 0.000607900 0.002328956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008020955 -0.001475089 -0.003131140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004952283 0.002042467 -0.008941169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007011637 -0.004548821 0.006381284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010600604 0.018018121 -0.002876649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010515666 0.001710399 0.068543606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026048605 0.001472362 -0.043143696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007581755 0.051790389 -0.011948383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002245278 -0.000784918 -0.009371813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691467 0.000502128 0.003470907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001086194 0.001659077 0.002439408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177760 0.002665188 -0.002458625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002770945 0.003259469 0.003413305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005342346 -0.000065435 0.002424594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002214672 0.001644517 -0.004421742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003812780 -0.003849817 -0.001545396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315078 -0.001769757 -0.003875172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602013 0.003449782 -0.001069683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000694878 0.000819534 -0.003055447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600596 0.011874247 0.015258341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002735339 -0.003017544 -0.000601274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003335732 0.000450676 -0.002934520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003806938 0.004760540 -0.002714758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001996029 -0.002564631 0.003274679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631393 -0.001160606 0.000987304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022164 -0.000617488 -0.000428719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271871 -0.002158625 0.001058428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001570787 -0.007204550 -0.000847359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009905413 -0.004855598 0.004755558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791986 -0.010547527 -0.005961612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005200457 0.004013292 0.001578934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004060692 0.003710203 -0.001599439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253712 -0.003518221 0.002243212</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069651193</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016704729</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">-1609.79781544548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785081240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035366928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79784990187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000910531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785108527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001183397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785114945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785116875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785117175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785117194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785117198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79785117188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000091</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">-1609.79785117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.602389795470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.000455251132e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.671316184318e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      456426 IEndB=      456426 NGot=   939524096 MDV=   939229091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229091 LenY=   939084250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="380">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
                     <array dataType="xsd:string" dictRef="x:label" size="380">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18831.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T02:31:09.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        y3="0.37313343"
                        z3="-0.55627563"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.87686447"
                        y3="1.17105735"
                        z3="-1.57191024"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.65418888"
                        y3="-0.04690902"
                        z3="0.52517119"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.11862653"
                        y3="1.13505366"
                        z3="-0.28436932"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.91458959"
                        y3="0.01082835"
                        z3="-0.71525632"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.95726158"
                        y3="-2.25124255"
                        z3="1.28806177"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.51463683"
                        y3="0.7383958"
                        z3="-1.69403427"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.72408965"
                        y3="-0.67518782"
                        z3="2.53256477"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.31703649"
                        y3="-1.03679693"
                        z3="0.48481415"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.60969264"
                        y3="-0.37834609"
                        z3="-0.54669964"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.33543284"
                        y3="-2.4285137"
                        z3="2.19796655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.90902123"
                        y3="-2.83961021"
                        z3="1.1825363"/>
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                        id="a39"
                        x3="-5.33219138"
                        y3="1.13240625"
                        z3="2.02075833"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.1360354"
                        y3="1.21735377"
                        z3="1.66427883"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.43689113"
                        y3="1.84255243"
                        z3="0.6276651"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.82090124"
                        y3="-3.09393999"
                        z3="-0.29172861"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.96927039"
                        y3="2.09936635"
                        z3="-1.13634978"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.3458331"
                        y3="-1.93514556"
                        z3="-1.86475987"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.08789132"
                        y3="-1.42210633"
                        z3="-0.70623251"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.91361505"
                        y3="0.3061349"
                        z3="1.70908416"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.01554465"
                        y3="-0.62007033"
                        z3="0.64225215"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.09800931"
                        y3="2.17291205"
                        z3="-2.29551381"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.30147268"
                        y3="-0.03827326"
                        z3="1.44694831"/>
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                        id="a50"
                        x3="4.06537146"
                        y3="-0.63511793"
                        z3="1.28405876"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.50506279"
                        y3="1.47844448"
                        z3="-2.41445562"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.05110977"
                        y3="-0.69797102"
                        z3="1.31445712"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.85811166"
                        y3="1.87567484"
                        z3="0.0783284"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.15091785"
                        y3="1.66193863"
                        z3="-0.33925714"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.52735917"
                        y3="-1.15799297"
                        z3="-2.71654541"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.77960074"
                        y3="0.57021247"
                        z3="-2.59018947"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.12843183"
                        y3="-3.74107894"
                        z3="1.80282486"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.66031378"
                        y3="1.52779932"
                        z3="-3.48383777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.2572999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259501</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25N7O6)]</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="-7.03955"
                        y3="2.34212"
                        z3="0.88631"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.53838"
                        y3="0.16335"
                        z3="-1.82021"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.12851"
                        y3="-2.98864"
                        z3="1.15075"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.07786"
                        y3="-2.5361"
                        z3="2.1360"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.44505"
                        y3="1.83267"
                        z3="-2.56122"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.89757"
                        y3="-0.38985"
                        z3="-2.07644"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.36219"
                        y3="0.2149"
                        z3="1.56925"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.57814"
                        y3="-2.17355"
                        z3="0.07712"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.62381"
                        y3="1.5333"
                        z3="-0.36179"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-7.40057"
                        y3="-1.17873"
                        z3="-1.18002"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-8.19908"
                        y3="1.04823"
                        z3="-0.72385"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.5697"
                        y3="-0.48556"
                        z3="0.40719"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-9.19295"
                        y3="-0.24415"
                        z3="-2.41895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.20537"
                        y3="-0.68819"
                        z3="1.53429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.14966"
                        y3="-0.30709"
                        z3="0.45634"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.74941"
                        y3="-2.13319"
                        z3="1.30393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.59579"
                        y3="1.12608"
                        z3="0.65886"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.32106"
                        y3="0.09453"
                        z3="0.55207"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.4338"
                        y3="-1.09047"
                        z3="-0.16019"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.1920"
                        y3="1.23985"
                        z3="0.25584"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.29385"
                        y3="1.13177"
                        z3="-0.4108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-8.25859"
                        y3="-0.09136"
                        z3="-1.39906"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.91254"
                        y3="-1.06753"
                        z3="0.32721"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.06146"
                        y3="-0.0650"
                        z3="0.67692"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.53143"
                        y3="1.54886"
                        z3="-1.50362"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.29756"
                        y3="0.31499"
                        z3="0.60231"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.47374"
                        y3="0.37313"
                        z3="-0.55628"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.87686"
                        y3="1.17106"
                        z3="-1.57191"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.65419"
                        y3="-0.04691"
                        z3="0.52517"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.11863"
                        y3="1.13505"
                        z3="-0.28437"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.91459"
                        y3="0.01083"
                        z3="-0.71526"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.95726"
                        y3="-2.25124"
                        z3="1.28806"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.51464"
                        y3="0.7384"
                        z3="-1.69403"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.72409"
                        y3="-0.67519"
                        z3="2.53256"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.31704"
                        y3="-1.0368"
                        z3="0.48481"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.60969"
                        y3="-0.37835"
                        z3="-0.5467"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.33543"
                        y3="-2.42851"
                        z3="2.19797"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.90902"
                        y3="-2.83961"
                        z3="1.18254"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.33219"
                        y3="1.13241"
                        z3="2.02076"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.13604"
                        y3="1.21735"
                        z3="1.66428"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.43689"
                        y3="1.84255"
                        z3="0.62767"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.8209"
                        y3="-3.09394"
                        z3="-0.29173"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.96927"
                        y3="2.09937"
                        z3="-1.13635"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.34583"
                        y3="-1.93515"
                        z3="-1.86476"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.08789"
                        y3="-1.42211"
                        z3="-0.70623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.91362"
                        y3="0.30614"
                        z3="1.70908"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.01554"
                        y3="-0.62007"
                        z3="0.64225"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.09801"
                        y3="2.17291"
                        z3="-2.29551"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.30147"
                        y3="-0.03827"
                        z3="1.44695"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.06537"
                        y3="-0.63512"
                        z3="1.28406"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.50506"
                        y3="1.47844"
                        z3="-2.41446"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.05111"
                        y3="-0.69797"
                        z3="1.31446"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.85811"
                        y3="1.87568"
                        z3="0.07833"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.15092"
                        y3="1.66194"
                        z3="-0.33926"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.52736"
                        y3="-1.15799"
                        z3="-2.71655"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.7796"
                        y3="0.57021"
                        z3="-2.59019"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.12843"
                        y3="-3.74108"
                        z3="1.80283"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.66031"
                        y3="1.5278"
                        z3="-3.48384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
               </bondArray>
               <formula concise="C20H25N7O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.2572999999997</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/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/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-20467.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=000259501-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259501</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 16 14 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 2 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000326 0.000067 0.063474 0.022656</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">-3.057214e-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">3121.0486406957</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">892</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25N7O6</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="-6.987616"
                                 y3="-1.079188"
                                 z3="-2.207024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.671349"
                                 y3="-1.321713"
                                 z3="0.975821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.29102"
                                 y3="2.98662"
                                 z3="0.761276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.217737"
                                 y3="3.313593"
                                 z3="-0.226275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.549746"
                                 y3="-3.087474"
                                 z3="0.358246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.045184"
                                 y3="-1.102006"
                                 z3="1.449961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.272539"
                                 y3="0.955915"
                                 z3="-1.357393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.415087"
                                 y3="1.765774"
                                 z3="1.344753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.5389"
                                 y3="-1.338742"
                                 z3="-0.870478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-7.242212"
                                 y3="0.202967"
                                 z3="1.677268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-8.096257"
                                 y3="-1.161739"
                                 z3="-0.115281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.687216"
                                 y3="0.636193"
                                 z3="-0.26905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-9.038191"
                                 y3="-1.302826"
                                 z3="2.035118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.095488"
                                 y3="1.601841"
                                 z3="-0.763777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.034167"
                                 y3="0.595509"
                                 z3="-0.232166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.604013"
                                 y3="2.539073"
                                 z3="0.376427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.515178"
                                 y3="-0.351296"
                                 z3="-1.343902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.21473"
                                 y3="0.382153"
                                 z3="-0.490415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.291435"
                                 y3="0.802523"
                                 z3="0.829301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.106954"
                                 y3="-0.666621"
                                 z3="-1.002326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.199774"
                                 y3="-1.080082"
                                 z3="-0.601659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.121249"
                                 y3="-0.751431"
                                 z3="1.145327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.043657"
                                 y3="1.009795"
                                 z3="0.141797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.165129"
                                 y3="0.478871"
                                 z3="-0.810992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.630597"
                                 y3="-2.121444"
                                 z3="-0.076917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.396051"
                                 y3="0.1976"
                                 z3="-0.837913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.585753"
                                 y3="-0.628309"
                                 z3="-0.060398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.984921"
                                 y3="-1.893454"
                                 z3="0.190326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.761327"
                                 y3="0.407712"
                                 z3="-0.574797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.208416"
                                 y3="-1.05751"
                                 z3="-0.882724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.036334"
                                 y3="-0.472598"
                                 z3="0.262342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.101872"
                                 y3="2.532813"
                                 z3="0.200539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.632075"
                                 y3="-1.693669"
                                 z3="0.42767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.628074"
                                 y3="2.247508"
                                 z3="-1.53384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.185925"
                                 y3="1.15569"
                                 z3="0.207421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.478979"
                                 y3="-0.009724"
                                 z3="0.579393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.19526"
                                 y3="3.355842"
                                 z3="-0.085373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.746522"
                                 y3="2.982737"
                                 z3="0.912976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.269082"
                                 y3="0.564877"
                                 z3="-2.30272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.071117"
                                 y3="0.24048"
                                 z3="-2.170458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.371557"
                                 y3="-0.903267"
                                 z3="-1.772505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.632278"
                                 y3="2.215243"
                                 z3="2.235211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.88647"
                                 y3="-2.272571"
                                 z3="-0.653963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.161417"
                                 y3="0.318352"
                                 z3="2.689291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.240745"
                                 y3="0.592222"
                                 z3="1.147412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.995191"
                                 y3="0.882947"
                                 z3="-1.827262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.13174"
                                 y3="0.865256"
                                 z3="-0.442279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.194037"
                                 y3="-3.109566"
                                 z3="0.11652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.206246"
                                 y3="1.025355"
                                 z3="-1.224057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.174621"
                                 y3="1.331529"
                                 z3="-0.816196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.617366"
                                 y3="-2.685611"
                                 z3="0.604457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.162037"
                                 y3="1.414683"
                                 z3="-0.747544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.926255"
                                 y3="-1.379967"
                                 z3="-1.662233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.230017"
                                 y3="-1.481766"
                                 z3="-1.165256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.3481"
                                 y3="-0.8105"
                                 z3="2.870031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.64051"
                                 y3="-2.022791"
                                 z3="1.640749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.298968"
                                 y3="3.982234"
                                 z3="0.768313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.784131"
                                 y3="-3.469503"
                                 z3="1.246858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a57" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a58" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a56" order="S"/>
                           <bond atomRefs2="a13 a55" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                        </bondArray>
                        <formula concise="C20H25N7O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.2572999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3111069 0.0321545 0.0307830</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= 158971 LenC2= 20025 LenP2D= 60071.</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= 380 RedAO= T EigKep= 5.28D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 337 339 339 340 341 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.05652410570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.00873432880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047789776891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.89049147787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.118242850939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.65229032820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.238201149665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.65231569597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025367771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.41460862716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.237707068814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1582.11605850906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">17.298550118093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1587.91172091471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.795662405642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1607.52364468384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-19.611923769131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.35322356014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.170421123698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.45532471827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.102101158126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.96488820761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.490436510650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.69470734496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.729819137347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.72269932445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027991979491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.78487152670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062172202244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79614005835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011268531654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79721174646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001071688109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79740986860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198122142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79752845278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118584177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79765940848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130955703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79774228812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082879638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776446756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022179442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776734874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002881174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776782375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776786376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776787229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776787325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776787352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.79776787356</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">-1609.79776787353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1609.79776787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.602390389091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.000455328824e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.671316490583e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      457054 IEndB=      457054 NGot=   402653184 MDV=   402357551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402357551 LenY=   402212710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652220 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 520000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.13D-14 1.00D-09 XBig12= 7.83D+02 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.13D-14 1.00D-09 XBig12= 2.91D+02 3.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.13D-14 1.00D-09 XBig12= 1.07D+00 8.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.13D-14 1.00D-09 XBig12= 7.17D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 4 Test12= 3.13D-14 1.00D-09 XBig12= 1.02D-07 2.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 3.13D-14 1.00D-09 XBig12= 9.38D-12 1.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.13D-14 1.00D-09 XBig12= 2.64D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.29D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 848 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 307.92 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">423.531 42.472 269.021 6.048 -0.859 231.196</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">645.838 84.286 519.053 53.611 21.378 533.537</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">PT14322.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T03:31:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.82414 -18.79646 -18.78169 -18.75358 -18.72107 -18.70650 -14.07021 -14.04056 -14.02972 -14.02249 -14.02016 -14.00222 -13.97856 -10.05014 -10.02657 -10.02410 -9.99311 -9.99084 -9.97508 -9.95848 -9.95792 -9.95622 -9.95617 -9.94252 -9.93166 -9.91407 -9.91138 -9.91122 -9.90651 -9.90525 -9.90443 -9.90344 -9.90298 -1.03233 -1.00358 -0.95184 -0.94874 -0.93468 -0.92322 -0.90690 -0.89360 -0.86540 -0.84606 -0.84277 -0.83008 -0.80589 -0.77210 -0.73589 -0.73218 -0.70012 -0.68485 -0.67854 -0.66721 -0.65236 -0.62210 -0.60364 -0.59940 -0.59091 -0.57421 -0.56285 -0.54928 -0.54516 -0.53689 -0.52857 -0.52209 -0.51623 -0.49179 -0.48546 -0.48399 -0.47016 -0.45952 -0.45637 -0.45280 -0.44315 -0.43849 -0.43297 -0.43083 -0.42921 -0.42389 -0.41621 -0.41479 -0.40286 -0.40230 -0.39612 -0.38830 -0.38143 -0.37633 -0.37452 -0.37219 -0.36438 -0.36157 -0.35701 -0.35224 -0.34354 -0.33615 -0.33238 -0.32911 -0.32754 -0.32702 -0.32477 -0.32155 -0.31745 -0.31260 -0.31060 -0.30762 -0.29834 -0.28812 -0.26222 -0.26162 -0.24948 -0.24936 -0.23418 -0.22902 -0.22261 -0.21509 -0.21161 -0.20572 -0.19667 -0.17964 -0.17497 -0.14508</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.06404 -0.05624 -0.03892 -0.03768 -0.03600 -0.01824 0.01385 0.02396 0.02821 0.03025 0.05036 0.05191 0.05847 0.06421 0.06761 0.06907 0.08783 0.09234 0.10036 0.10121 0.10716 0.11024 0.11072 0.11525 0.12134 0.12555 0.12704 0.12979 0.13835 0.14077 0.14692 0.15028 0.15339 0.15581 0.16031 0.16283 0.16395 0.16761 0.17214 0.17827 0.18116 0.18127 0.18733 0.19559 0.19692 0.19879 0.20636 0.21006 0.21558 0.21731 0.21983 0.22279 0.22785 0.22944 0.23368 0.24207 0.24519 0.24920 0.25662 0.26323 0.26449 0.26709 0.27233 0.28422 0.29057 0.29244 0.29823 0.29952 0.30233 0.30476 0.31005 0.31605 0.31922 0.32636 0.32935 0.33307 0.33432 0.34184 0.34889 0.34998 0.35664 0.36127 0.36633 0.36797 0.37122 0.37444 0.37808 0.38224 0.38565 0.38686 0.39001 0.39149 0.39725 0.40272 0.40542 0.40918 0.41574 0.41761 0.41915 0.42380 0.42644 0.43588 0.43964 0.44381 0.44635 0.45143 0.45581 0.46004 0.46779 0.47843 0.49048 0.49415 0.49683 0.50210 0.50765 0.51545 0.52081 0.52922 0.53446 0.54555 0.54912 0.55392 0.55900 0.56565 0.57173 0.57238 0.58386 0.59082 0.59582 0.61110 0.62103 0.62498 0.62682 0.64075 0.64634 0.65123 0.65588 0.66310 0.67033 0.67257 0.68014 0.68985 0.70943 0.71230 0.71546 0.72598 0.74416 0.74757 0.75866 0.76202 0.77010 0.77305 0.78003 0.79049 0.80364 0.81684 0.81945 0.82769 0.83102 0.83692 0.84913 0.85646 0.86474 0.86953 0.87453 0.88005 0.88542 0.89618 0.89778 0.90101 0.90637 0.91274 0.91978 0.92991 0.93628 0.95648 0.96250 0.97302 0.98240 0.99579 1.00134 1.00720 1.01508 1.02132 1.03196 1.03959 1.04911 1.05020 1.06687 1.06936 1.07664 1.09361 1.10029 1.11739 1.12226 1.13386 1.13486 1.15266 1.16098 1.17022 1.18908 1.19888 1.21044 1.23229 1.24275 1.25688 1.30143 1.31465 1.33005 1.33955 1.37543 1.39984 1.40289 1.42497 1.42878 1.47660 1.48413 1.50450 1.55845 1.56396 1.59300 1.65208 1.68396 1.71931 1.75795 1.77404 22.29805 22.33017 22.35726 22.42625 22.43451 22.49453 22.52008 22.56598 22.57296 22.57793 22.58012 22.59708 22.61586 22.62749 22.65666 22.65888 22.68340 22.69438 22.73037 22.78903 31.42187 31.45943 31.51554 31.51882 31.53244 31.54431 31.56373 41.44810 41.48339 41.51458 41.55035 41.59919 41.60098</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O N N N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.291418 -0.294521 -0.395622 -0.246055 -0.413583 -0.248991 -0.413059 -0.401149 -0.393258 -0.450701 -0.025502 -0.433564 -0.627013 -0.131340 -0.356519 -0.430291 -0.461504 0.100448 0.326985 -0.050480 0.478942 0.134012 -0.134330 -0.380576 -0.442903 -0.389403 0.287147 -0.355597 -0.360202 -0.508057 0.148860 0.127161 0.227430 0.221785 0.220338 0.232420 0.244505 0.216505 0.315879 0.209553 0.257681 0.286480 0.296511 0.300014 0.333343 0.207211 0.247817 0.220616 0.228534 0.330241 0.271386 0.210797 0.255304 0.287950 0.301712 0.348340 0.385714 0.374017</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N N N N N 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="33">-0.291418 -0.294521 -0.009908 -0.246055 -0.039566 -0.248991 -0.097180 -0.114669 -0.096747 -0.150688 -0.025502 -0.103323 0.023039 0.090445 0.096239 0.030718 0.005731 0.100448 0.326985 -0.050480 0.478942 0.134012 0.199013 0.074452 -0.222287 -0.160869 0.287147 -0.084211 -0.149405 0.035197 0.148860 0.127161 0.227430</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">-1.33926459e+00 2.14896903e+00 2.06204708e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.23531447e+02 4.24718919e+01 2.69020524e+02 6.04831830e+00 -8.59231748e-01 2.31196405e+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">-13.5582 -7.1256 -3.4311 -0.0011 0.0008 0.0012 1.6769 12.0497 12.2329</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        z3="-0.339257"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.527359"
                        y3="-1.157993"
                        z3="-2.716545"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.779601"
                        y3="0.570212"
                        z3="-2.590189"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.128432"
                        y3="-3.741079"
                        z3="1.802825"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.660314"
                        y3="1.527799"
                        z3="-3.483838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.2572999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22-26,28,32H,5-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,24,30,15,17,16,27,21,14,23,33,18,19,31,20,32,22,13,9,8,7,12,10,11,5,6,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,29.1,30.1,31.1,33.1/rA:58O1O1OO1OO1NNNNN2NNCCCCC3C3C3C3C3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s7;s14;s8s14;s9s15;s7;s8s10s18;s1s11s18;s9;s10s11s13;s12;s23;s21;s21;;s25s27;s26s27;s24;s2s12s27;s3s4s23;s5s6s30;s14;s15;s15;s16;s16;s7;s17;s17;s8;s9;s10;s23;s24;s24;s25;s26;s12;s28;s29;s30;s30;s13;s13;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
