<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264899</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.41637"
                        y3="0.01618"
                        z3="0.93601"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.72091"
                        y3="1.22041"
                        z3="0.93381"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.69517"
                        y3="-1.2327"
                        z3="0.93724"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.76657"
                        y3="0.12013"
                        z3="1.42664"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.48564"
                        y3="2.33883"
                        z3="1.42257"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.28099"
                        y3="-2.45301"
                        z3="1.42944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7076"
                        y3="1.2586"
                        z3="1.4152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73446"
                        y3="-1.23917"
                        z3="1.41863"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.44214"
                        y3="-0.01354"
                        z3="1.41629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.71051"
                        y3="0.12899"
                        z3="0.26017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.96628"
                        y3="3.14925"
                        z3="0.25469"/>
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                        id="a12"
                        x3="1.74302"
                        y3="-3.27749"
                        z3="0.26389"/>
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                        x3="-4.02348"
                        y3="-1.24343"
                        z3="-0.28484"/>
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                        z3="-0.29326"/>
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                        y3="-2.8638"
                        z3="-0.28436"/>
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                        x3="-3.09891"
                        y3="-1.89032"
                        z3="-1.1188"/>
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                        id="a17"
                        x3="-0.08719"
                        y3="3.62632"
                        z3="-1.12694"/>
                  <atom elementType="C"
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                        x3="3.18397"
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                        z3="-1.12058"/>
                  <atom elementType="C"
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                        y3="5.46781"
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                        y3="-3.58861"
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                        z3="-1.62096"/>
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                        z3="-1.63181"/>
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                        z3="-1.62574"/>
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                        z3="-0.46341"/>
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                        z3="-0.47757"/>
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                        y3="-3.19467"
                        z3="-0.46671"/>
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                        y3="-3.79603"
                        z3="-1.2951"/>
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                        x3="-0.99415"
                        y3="5.86594"
                        z3="-1.30896"/>
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                        y3="-2.0766"
                        z3="-1.30064"/>
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                        x3="-1.20426"
                        y3="2.12526"
                        z3="0.90747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.79573"
                        y3="1.40452"
                        z3="2.51808"/>
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                        id="a33"
                        x3="-0.81508"
                        y3="-1.38648"
                        z3="2.5219"/>
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                        id="a34"
                        x3="-1.23747"
                        y3="-2.10353"
                        z3="0.91321"/>
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                        id="a35"
                        x3="1.61189"
                        y3="-0.00762"
                        z3="2.51927"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.44134"
                        y3="-0.01792"
                        z3="0.90918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0174"
                        y3="-0.66569"
                        z3="2.05112"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.92999"
                        y3="2.95037"
                        z3="2.04522"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.08815"
                        y3="-2.27604"
                        z3="2.05201"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.62938"
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                        z3="0.62388"/>
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                        id="a41"
                        x3="-3.29322"
                        y3="0.77639"
                        z3="-0.54757"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.87125"
                        y3="3.68837"
                        z3="0.61793"/>
                  <atom elementType="H"
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                        x3="2.3189"
                        y3="2.46236"
                        z3="-0.55126"/>
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                        id="a44"
                        x3="1.75703"
                        y3="-4.32987"
                        z3="0.6298"/>
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                        y3="-3.24133"
                        z3="-0.54259"/>
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                        x3="-2.15603"
                        y3="-1.39455"
                        z3="-1.3654"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.12918"
                        y3="2.56133"
                        z3="-1.37119"/>
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                        x3="2.28292"
                        y3="-1.17273"
                        z3="-1.36661"/>
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                        x3="-5.95127"
                        y3="-1.38572"
                        z3="0.68846"/>
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                        z3="0.67677"/>
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                        x3="4.17556"
                        y3="-4.46073"
                        z3="0.68991"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.66152"
                        y3="-3.66116"
                        z3="-2.26879"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.83855"
                        y3="4.13052"
                        z3="-2.27941"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.49719"
                        y3="-0.4796"
                        z3="-2.27532"/>
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                        id="a55"
                        x3="-6.44476"
                        y3="-3.64404"
                        z3="-0.20948"/>
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                        id="a56"
                        x3="0.06661"
                        y3="7.4028"
                        z3="-0.22598"/>
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                        id="a57"
                        x3="6.37665"
                        y3="-3.76136"
                        z3="-0.21337"/>
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                        id="a58"
                        x3="-4.80385"
                        y3="-4.78613"
                        z3="-1.68928"/>
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                        id="a59"
                        x3="-1.74187"
                        y3="6.54961"
                        z3="-1.70525"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.54324"
                        y3="-1.77204"
                        z3="-1.69715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <formula concise="C24H30N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.29699999999974</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/C24H30N6/c1-4-10-22(11-5-1)16-25-28-19-29(26-17-23-12-6-2-7-13-23)21-30(20-28)27-18-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,30,22,25,23,26,24,27,16,19,17,20,18,21,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3/rA:60NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;s7;s7;s8;s8;s9;s9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-13086.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=000264899.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">000264899</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 7 8 5 7 9 6 8 9 10 37 11 38 12 39 31 32 33 34 35 36 13 40 41 14 42 43 15 44 45 16 19 17 20 18 21 22 46 23 47 24 48 25 49 26 50 27 51 28 52 29 53 30 54 28 55 29 56 30 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4403 1.5085 1.5079 1.4403 1.5079 1.5085 1.4403 1.5085 1.5079 1.5006 1.0346 1.5006 1.0346 1.5006 1.0346 1.1205 1.116 1.116 1.1205 1.116 1.1205 1.5095 1.1143 1.1161 1.5095 1.1143 1.1161 1.5095 1.1143 1.1161 1.4031 1.4016 1.4031 1.4016 1.4031 1.4016 1.3965 1.0934 1.3965 1.0934 1.3965 1.0934 1.3984 1.088 1.3984 1.088 1.3984 1.088 1.3994 1.0887 1.3994 1.0887 1.3994 1.0887 1.398 1.0884 1.398 1.0884 1.398 1.0884 1.0879 1.0879 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 7 5 5 7 6 6 8 1 1 10 2 2 11 3 3 12 1 1 1 2 2 31 1 1 1 3 3 33 2 2 2 3 3 35 4 4 4 13 13 40 5 5 5 14 14 42 6 6 6 15 15 44 10 10 16 11 11 17 12 12 18 13 13 22 14 14 23 15 15 24 13 13 25 14 14 26 15 15 27 16 16 28 17 17 29 18 18 30 19 19 28 20 20 29 21 21 30 22 22 25 23 23 26 24 24 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">7 8 8 7 9 9 8 9 9 10 37 37 11 38 38 12 39 39 2 31 32 31 32 32 3 33 34 33 34 34 3 35 36 35 36 36 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 19 19 17 20 20 18 21 21 22 46 46 23 47 47 24 48 48 25 49 49 26 50 50 27 51 51 28 52 52 29 53 53 30 54 54 28 55 55 29 56 56 30 57 57 25 58 58 26 59 59 27 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">105.8312 112.0233 111.8092 112.0229 105.8303 111.8105 105.8296 112.0212 111.8116 108.9851 112.2132 108.7348 108.9851 112.2132 108.7346 108.984 112.2114 108.7337 108.8347 106.5482 112.6133 107.1472 113.1803 108.16 108.8365 113.1805 107.147 112.6128 106.5467 108.1601 108.8385 112.6127 106.5464 113.1802 107.1453 108.1603 113.9366 105.5297 109.3184 111.5246 110.0962 106.0553 113.9363 105.5295 109.3189 111.5246 110.096 106.0555 113.9358 105.5294 109.3198 111.525 110.0954 106.0554 119.8112 120.4509 119.7367 119.8112 120.4509 119.7368 119.8109 120.4512 119.7367 120.0553 119.5517 120.3914 120.0553 119.5518 120.3914 120.0553 119.5518 120.3914 120.0174 120.2364 119.7458 120.0174 120.2365 119.7458 120.0174 120.2364 119.7459 120.1494 119.8638 119.9867 120.1494 119.8638 119.9867 120.1495 119.8638 119.9866 120.1681 119.8459 119.986 120.1681 119.8458 119.9861 120.1681 119.8458 119.9861 119.8728 120.0425 120.0847 119.8728 120.0425 120.0846 119.8728 120.0426 120.0845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 7 7 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 37 37 37 2 2 2 38 38 38 3 3 3 39 39 39 4 4 40 40 41 41 5 5 42 42 43 43 6 6 44 44 45 45 10 10 19 19 10 10 16 16 11 11 20 20 11 11 17 17 12 12 21 21 12 12 18 18 13 13 46 46 14 14 47 47 15 15 48 48 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 19 19 55 55 20 20 56 56 21 21 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">10 37 10 37 2 31 32 2 31 32 3 33 34 3 33 34 11 38 11 38 1 31 32 1 31 32 3 35 36 3 35 36 12 39 12 39 1 33 34 1 33 34 2 35 36 2 35 36 13 40 41 13 40 41 14 42 43 14 42 43 15 44 45 15 44 45 16 19 16 19 16 19 17 20 17 20 17 20 18 21 18 21 18 21 22 46 22 46 25 49 25 49 23 47 23 47 26 50 26 50 24 48 24 48 27 51 27 51 28 52 28 52 29 53 29 53 30 54 30 54 28 55 28 55 29 56 29 56 30 57 30 57 25 58 25 58 26 59 26 59 27 60 27 60 22 58 22 58 23 59 23 59 24 60 24 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">119.5651 -119.9451 -118.3443 2.1455 -179.8958 -64.6616 53.7616 57.8766 173.1108 -68.466 -176.4737 -50.4577 68.6813 -57.8649 68.1511 -172.7098 -118.3478 2.1418 119.5608 -119.9497 -176.472 68.6821 -50.4569 -57.8637 -172.7096 68.1514 -179.9053 53.7498 -64.6724 57.8674 -68.4776 173.1003 119.5424 -119.9711 -118.3664 2.1202 -179.9072 53.7489 -64.6732 57.8674 -68.4764 173.1015 -176.462 -50.4448 68.6932 -57.8551 68.1622 -172.6998 81.6016 -155.7156 -42.0383 -41.004 81.6788 -164.6439 81.606 -155.7113 -42.0337 -40.9994 81.6832 -164.6392 81.6106 -155.7067 -42.0288 -40.9914 81.6913 -164.6308 -78.5882 101.0186 162.0732 -18.3199 44.6296 -135.7635 -78.5856 101.0213 162.0762 -18.317 44.6325 -135.7606 -78.5726 101.0339 162.0894 -18.3041 44.646 -135.7475 179.7096 0.1532 0.0999 -179.4565 -179.7874 0.4331 -0.1802 -179.9598 179.7094 0.1528 0.0997 -179.457 -179.7873 0.4331 -0.1801 -179.9597 179.7087 0.1516 0.0994 -179.4577 -179.7868 0.4335 -0.18 -179.9597 0.0338 179.9227 179.5864 -0.5247 0.034 179.9229 179.5868 -0.5242 0.0342 179.9231 179.5876 -0.5235 0.1273 -179.8133 179.908 -0.0326 0.1274 -179.8133 179.908 -0.0326 0.1275 -179.813 179.9083 -0.0322 -0.0873 179.8462 -179.9761 -0.0426 -0.0874 179.8463 -179.9761 -0.0425 -0.0874 179.8463 -179.9762 -0.0425 0.0067 -179.9268 179.9472 0.0137 0.0066 -179.927 179.9471 0.0135 0.0065 -179.9272 179.9469 0.0132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">337</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 146790 LenC2= 23455 LenP2D= 69354.</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= 360 RedAO= T EigKep= 9.99D-04 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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 14 out of a maximum of 337</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00156 0.00356 0.00373 0.00480 0.00558 0.00625 0.00634 0.00651 0.00861 0.01154 0.01252 0.01345 0.01453 0.01563 0.01594 0.01807 0.01837 0.01961 0.02057 0.02067 0.02081 0.02087 0.02088 0.02094 0.02096 0.02102 0.02104 0.02104 0.02105 0.02109 0.02110 0.02111 0.02112 0.02113 0.02113 0.02113 0.02115 0.02120 0.02121 0.02126 0.02138 0.02295 0.02716 0.02865 0.03068 0.04189 0.04281 0.04503 0.04684 0.05016 0.05955 0.06312 0.06326 0.06397 0.06658 0.06672 0.06929 0.08082 0.09153 0.09234 0.09313 0.09915 0.09969 0.10389 0.10510 0.10543 0.12503 0.12753 0.12846 0.13604 0.13710 0.13925 0.14712 0.14788 0.15357 0.15952 0.15977 0.15992 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16007 0.16045 0.17852 0.18068 0.19541 0.20918 0.21983 0.22000 0.22000 0.22001 0.22030 0.22041 0.22491 0.22572 0.23449 0.23473 0.23479 0.24939 0.25140 0.25181 0.26326 0.28054 0.28588 0.29438 0.29650 0.29955 0.30218 0.30944 0.31208 0.31434 0.31452 0.31530 0.31635 0.31701 0.31799 0.31899 0.31959 0.31970 0.31976 0.32036 0.32091 0.32158 0.32248 0.32717 0.34295 0.34413 0.34452 0.34492 0.34960 0.34962 0.34969 0.34997 0.34999 0.34999 0.35021 0.35032 0.35044 0.35056 0.35057 0.35058 0.35227 0.37273 0.38884 0.39940 0.40201 0.41650 0.41666 0.41673 0.41679 0.41698 0.41726 0.42280 0.42496 0.43394 0.45265 0.45401 0.45479 0.45551 0.45555 0.45681 0.45811 0.45882 0.46037 0.46085 0.46148 0.48283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79854963D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116025 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="327">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000005 0.006303 0.001160</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">-3.803413e-08</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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 7 8 5 7 9 6 8 9 10 37 11 38 12 39 31 32 33 34 35 36 13 40 41 14 42 43 15 44 45 16 19 17 20 18 21 22 46 23 47 24 48 25 49 26 50 27 51 28 52 29 53 30 54 28 55 29 56 30 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4441 1.4841 1.487 1.4432 1.4863 1.482 1.4442 1.4842 1.4881 1.4896 1.0358 1.4899 1.0359 1.4897 1.0364 1.0983 1.134 1.1343 1.0983 1.1343 1.0981 1.5285 1.1072 1.1037 1.5286 1.1073 1.1035 1.5285 1.1073 1.1035 1.4203 1.4188 1.4202 1.4189 1.4199 1.4189 1.4126 1.0963 1.4128 1.0963 1.4128 1.0964 1.4142 1.0982 1.4141 1.0982 1.414 1.0981 1.4154 1.0961 1.4155 1.0961 1.4154 1.0961 1.4142 1.0962 1.4143 1.0962 1.4144 1.0962 1.096 1.096 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 7 5 5 7 6 6 8 1 1 10 2 2 11 3 3 12 1 1 1 2 2 31 1 1 1 3 3 33 2 2 2 3 3 35 4 4 4 13 13 40 5 5 5 14 14 42 6 6 6 15 15 44 10 10 16 11 11 17 12 12 18 13 13 22 14 14 23 15 15 24 13 13 25 14 14 26 15 15 27 16 16 28 17 17 29 18 18 30 19 19 28 20 20 29 21 21 30 22 22 25 23 23 26 24 24 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">7 8 8 7 9 9 8 9 9 10 37 37 11 38 38 12 39 39 2 31 32 31 32 32 3 33 34 33 34 34 3 35 36 35 36 36 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 19 19 17 20 20 18 21 21 22 46 46 23 47 47 24 48 48 25 49 49 26 50 50 27 51 51 28 52 52 29 53 53 30 54 54 28 55 55 29 56 56 30 57 57 25 58 58 26 59 59 27 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">109.4248 113.1285 111.0456 113.5239 109.7424 110.9938 109.2111 113.1935 110.949 114.3151 112.8717 113.3936 114.2412 112.8865 113.2985 114.3953 112.844 113.2481 109.0222 108.3235 110.5616 109.8729 110.2697 108.763 109.3461 110.1243 109.8108 110.4898 108.298 108.7432 109.0563 110.651 108.3998 110.0814 109.836 108.7922 116.5943 105.8182 106.0796 110.0477 110.24 107.612 116.5475 105.8069 106.1226 110.0381 110.2334 107.6514 116.5147 105.7569 106.1592 110.0439 110.2472 107.6815 120.5455 120.8135 118.6382 120.5962 120.7367 118.6624 120.6082 120.7437 118.6428 120.649 119.0215 120.3209 120.6243 119.0295 120.337 120.6622 119.0078 120.3215 120.8735 119.454 119.6709 120.8789 119.4278 119.6916 120.8719 119.4465 119.6798 120.2299 119.8015 119.968 120.2261 119.8208 119.9526 120.206 119.8273 119.9663 119.9954 119.9738 120.029 119.9712 119.9958 120.031 119.9905 119.9846 120.0229 119.6112 120.2252 120.1631 119.6347 120.2067 120.158 119.624 120.2123 120.1632</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 7 7 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 37 37 37 2 2 2 38 38 38 3 3 3 39 39 39 4 4 40 40 41 41 5 5 42 42 43 43 6 6 44 44 45 45 10 10 19 19 10 10 16 16 11 11 20 20 11 11 17 17 12 12 21 21 12 12 18 18 13 13 46 46 14 14 47 47 15 15 48 48 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 19 19 55 55 20 20 56 56 21 21 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">10 37 10 37 2 31 32 2 31 32 3 33 34 3 33 34 11 38 11 38 1 31 32 1 31 32 3 35 36 3 35 36 12 39 12 39 1 33 34 1 33 34 2 35 36 2 35 36 13 40 41 13 40 41 14 42 43 14 42 43 15 44 45 15 44 45 16 19 16 19 16 19 17 20 17 20 17 20 18 21 18 21 18 21 22 46 22 46 25 49 25 49 23 47 23 47 26 50 26 50 24 48 24 48 27 51 27 51 28 52 28 52 29 53 29 53 30 54 30 54 28 55 28 55 29 56 29 56 30 57 30 57 25 58 25 58 26 59 26 59 27 60 27 60 22 58 22 58 23 59 23 59 24 60 24</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.416373"
                                 y3="0.016176"
                                 z3="0.936014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.720907"
                                 y3="1.220411"
                                 z3="0.933806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.695165"
                                 y3="-1.232704"
                                 z3="0.937244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.766572"
                                 y3="0.120127"
                                 z3="1.426637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.485635"
                                 y3="2.338832"
                                 z3="1.422572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.280993"
                                 y3="-2.453008"
                                 z3="1.429444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.707598"
                                 y3="1.258599"
                                 z3="1.415201">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.734464"
                                 y3="-1.239173"
                                 z3="1.418627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.442143"
                                 y3="-0.013541"
                                 z3="1.416291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.710506"
                                 y3="0.128988"
                                 z3="0.260174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.966276"
                                 y3="3.14925"
                                 z3="0.254694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.743015"
                                 y3="-3.277487"
                                 z3="0.263893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.023481"
                                 y3="-1.243427"
                                 z3="-0.284836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.934723"
                                 y3="4.105366"
                                 z3="-0.293261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.087188"
                                 y3="-2.863803"
                                 z3="-0.284356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.098905"
                                 y3="-1.890319"
                                 z3="-1.118796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.087189"
                                 y3="3.626322"
                                 z3="-1.126935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.183972"
                                 y3="-1.741234"
                                 z3="-1.120583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.22826"
                                 y3="-1.880118"
                                 z3="0.04301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.985592"
                                 y3="5.467809"
                                 z3="0.031564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.241324"
                                 y3="-3.588607"
                                 z3="0.04272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.380581"
                                 y3="-3.162621"
                                 z3="-1.620955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.047733"
                                 y3="4.505365"
                                 z3="-1.631807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.425865"
                                 y3="-1.350371"
                                 z3="-1.625739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.506976"
                                 y3="-3.153459"
                                 z3="-0.463413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.022672"
                                 y3="6.344799"
                                 z3="-0.477572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.48263"
                                 y3="-3.194671"
                                 z3="-0.466711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.585109"
                                 y3="-3.796031"
                                 z3="-1.295096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.994148"
                                 y3="5.865945"
                                 z3="-1.308963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.57703"
                                 y3="-2.0766"
                                 z3="-1.300641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.20426"
                                 y3="2.125262"
                                 z3="0.907465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.795733"
                                 y3="1.404515"
                                 z3="2.518083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.815076"
                                 y3="-1.386475"
                                 z3="2.521901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.237466"
                                 y3="-2.103533"
                                 z3="0.913211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.611891"
                                 y3="-0.007622"
                                 z3="2.51927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.441342"
                                 y3="-0.017924"
                                 z3="0.909179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.017396"
                                 y3="-0.665687"
                                 z3="2.051125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.929992"
                                 y3="2.950367"
                                 z3="2.045218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.088147"
                                 y3="-2.276042"
                                 z3="2.052013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.629375"
                                 y3="0.643751"
                                 z3="0.623878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.293224"
                                 y3="0.776391"
                                 z3="-0.547574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.871254"
                                 y3="3.688371"
                                 z3="0.617934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.318899"
                                 y3="2.462364"
                                 z3="-0.551256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.75703"
                                 y3="-4.329866"
                                 z3="0.629796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.972308"
                                 y3="-3.241326"
                                 z3="-0.542589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.156025"
                                 y3="-1.394547"
                                 z3="-1.365399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.129179"
                                 y3="2.561332"
                                 z3="-1.371185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.282918"
                                 y3="-1.172728"
                                 z3="-1.366607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.951272"
                                 y3="-1.38572"
                                 z3="0.688456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.774796"
                                 y3="5.848137"
                                 z3="0.676765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.175559"
                                 y3="-4.46073"
                                 z3="0.689909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.661518"
                                 y3="-3.661162"
                                 z3="-2.268786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.838549"
                                 y3="4.130522"
                                 z3="-2.279405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.497188"
                                 y3="-0.479599"
                                 z3="-2.275316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.444762"
                                 y3="-3.644043"
                                 z3="-0.20948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.066606"
                                 y3="7.402801"
                                 z3="-0.225982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.376654"
                                 y3="-3.761359"
                                 z3="-0.213367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.803851"
                                 y3="-4.786133"
                                 z3="-1.689277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.741868"
                                 y3="6.54961"
                                 z3="-1.705254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.543235"
                                 y3="-1.772041"
                                 z3="-1.697153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a29 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C24H30N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.29699999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30N6/c1-4-10-22(11-5-1)16-25-28-19-29(26-17-23-12-6-2-7-13-23)21-30(20-28)27-18-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,30,22,25,23,26,24,27,16,19,17,20,18,21,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3/rA:60NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;s7;s7;s8;s8;s9;s9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1217144 0.1216791 0.0687480</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-14.00999 -9.94274 -9.94274 -9.94273 -9.91777 -9.91776 -9.91776 -9.90421 -9.90420 -9.90419 -9.90060 -9.90059 -9.90059 -9.89946 -9.89946 -9.89944 -9.89916 -9.89916 -9.89914 -9.89905 -9.89905 -9.89903 -9.89435 -9.89435 -9.89433 -0.92059 -0.89000 -0.89000 -0.78954 -0.78216 -0.78216 -0.76682 -0.72969 -0.72968 -0.68544 -0.67849 -0.67849 -0.67530 -0.67523 -0.67522 -0.61684 -0.61684 -0.60110 -0.57522 -0.57522 -0.54622 -0.54523 -0.54522 -0.52624 -0.52345 -0.52344 -0.51749 -0.47711 -0.46443 -0.46384 -0.46384 -0.44118 -0.44118 -0.42911 -0.42402 -0.40878 -0.40878 -0.40669 -0.40314 -0.40314 -0.40037 -0.39821 -0.39821 -0.37633 -0.37633 -0.37475 -0.37217 -0.37161 -0.37160 -0.36453 -0.36432 -0.36432 -0.33303 -0.33303 -0.33095 -0.32193 -0.32192 -0.32087 -0.31338 -0.31338 -0.30244 -0.30178 -0.30178 -0.29393 -0.29286 -0.29286 -0.22798 -0.22797 -0.22639 -0.22613 -0.22612 -0.22431 -0.21585 -0.21585 -0.19737 -0.15943 -0.15942 -0.15542</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.03539 -0.03538 -0.03531 -0.03289 -0.03288 -0.03235 0.05985 0.05985 0.06106 0.07737 0.08681 0.08682 0.09190 0.10089 0.10090 0.10227 0.10840 0.11507 0.11507 0.11923 0.11924 0.12410 0.12987 0.12987 0.13298 0.13899 0.13901 0.14030 0.14252 0.14253 0.14753 0.14754 0.14979 0.15263 0.15265 0.15381 0.16284 0.16285 0.16677 0.16949 0.17100 0.17101 0.18648 0.18648 0.18798 0.19953 0.19954 0.20083 0.20843 0.21256 0.21903 0.21904 0.23059 0.23059 0.23431 0.24119 0.24121 0.24731 0.24992 0.24993 0.27127 0.27389 0.27390 0.28500 0.28504 0.28815 0.29550 0.29553 0.29574 0.30722 0.30724 0.31545 0.32004 0.32006 0.32095 0.34028 0.34030 0.34151 0.34395 0.35256 0.35257 0.36095 0.36112 0.36114 0.36781 0.36782 0.36874 0.37589 0.37834 0.37835 0.38006 0.38240 0.38243 0.38741 0.39115 0.39117 0.39267 0.40564 0.40649 0.40659 0.41055 0.41061 0.41326 0.41912 0.41915 0.42683 0.43787 0.43789 0.44199 0.44696 0.44699 0.45680 0.45682 0.46298 0.47976 0.48064 0.48066 0.49773 0.49775 0.50607 0.51425 0.52265 0.52267 0.52651 0.53594 0.53596 0.54509 0.55496 0.58259 0.58261 0.60419 0.60421 0.60555 0.62046 0.62313 0.62316 0.63272 0.63274 0.64084 0.65736 0.65853 0.65856 0.67461 0.68327 0.68332 0.69109 0.70983 0.70984 0.73283 0.73284 0.74007 0.75306 0.76391 0.76394 0.80384 0.80388 0.81303 0.84313 0.85702 0.85703 0.86551 0.88105 0.88884 0.88885 0.90391 0.90392 0.92021 0.92092 0.92093 0.92824 0.93061 0.93062 0.95068 0.96049 0.96050 0.97157 0.98135 0.98138 1.00486 1.03036 1.03040 1.03475 1.03510 1.03511 1.05922 1.05922 1.06125 1.09451 1.09454 1.10701 1.11967 1.12499 1.12501 1.14265 1.14547 1.14547 1.15653 1.15656 1.17915 1.19413 1.19414 1.19517 1.25590 1.25592 1.25977 1.27676 1.27679 1.29133 1.33243 1.33243 1.33688 1.37066 1.37067 1.47070 1.47071 1.47237 1.55504 1.56297 1.56297 1.59166 1.61743 1.61744 22.30390 22.30613 22.30615 22.52566 22.53665 22.53666 22.53932 22.56181 22.56182 22.56452 22.60086 22.60087 22.62733 22.62733 22.63810 22.67450 22.68037 22.68038 22.69367 22.69368 22.69587 22.80003 22.80276 22.80277 31.47161 31.49719 31.49720 31.54129 31.54130 31.54592</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0007 0.0015 1.2960</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2960</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.2742 -165.2760 -177.3891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0042 -0.0072 -0.0153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0389 4.0371 -8.0760 -0.0042 -0.0072 -0.0153</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.7810 41.2934 39.2513 -10.4575 -41.0770 19.0419 0.0806 0.0468 18.9586 0.0451</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9302.9430 -9304.5530 -1516.5575 -0.2520 -251.3835 1.3436 121.2993 1.2215 5.8832 -3101.3639 -1992.1031 -1993.6105 -115.4990 252.4659 -0.5063</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.371933"
                                 y3="0.214916"
                                 z3="0.92321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.889864"
                                 y3="1.070865"
                                 z3="0.892257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.50609"
                                 y3="-1.317304"
                                 z3="0.88653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.730727"
                                 y3="0.485407"
                                 z3="1.330478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.819255"
                                 y3="2.119018"
                                 z3="1.239128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.95301"
                                 y3="-2.637921"
                                 z3="1.263128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.487578"
                                 y3="1.308215"
                                 z3="1.397597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.877068"
                                 y3="-1.109745"
                                 z3="1.383062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.410009"
                                 y3="-0.234991"
                                 z3="1.361796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.738013"
                                 y3="0.336878"
                                 z3="0.243208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.128116"
                                 y3="3.056667"
                                 z3="0.123273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.616707"
                                 y3="-3.398583"
                                 z3="0.167603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.957883"
                                 y3="-1.07575"
                                 z3="-0.297574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.982229"
                                 y3="3.946163"
                                 z3="-0.358616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.96529"
                                 y3="-2.864322"
                                 z3="-0.314238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.078151"
                                 y3="-1.621467"
                                 z3="-1.27001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.032078"
                                 y3="3.457467"
                                 z3="-1.294207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.028245"
                                 y3="-1.837701"
                                 z3="-1.293187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.034604"
                                 y3="-1.873189"
                                 z3="0.169069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.836065"
                                 y3="5.269606"
                                 z3="0.131589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.178642"
                                 y3="-3.370527"
                                 z3="0.219487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.26408"
                                 y3="-2.936136"
                                 z3="-1.752245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.043715"
                                 y3="4.269192"
                                 z3="-1.718107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.273303"
                                 y3="-1.3222"
                                 z3="-1.717582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.224848"
                                 y3="-3.189248"
                                 z3="-0.312431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.238886"
                                 y3="6.085438"
                                 z3="-0.290902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.426818"
                                 y3="-2.857494"
                                 z3="-0.202631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.338283"
                                 y3="-3.724877"
                                 z3="-1.275332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.18294"
                                 y3="5.58603"
                                 z3="-1.217997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.477133"
                                 y3="-1.830222"
                                 z3="-1.173511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.871416"
                                 y3="2.258583"
                                 z3="1.003033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.487416"
                                 y3="1.357121"
                                 z3="2.530525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.904818"
                                 y3="-1.165012"
                                 z3="2.515651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.51312"
                                 y3="-1.906812"
                                 z3="0.97514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.479197"
                                 y3="-0.254391"
                                 z3="2.493815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.41508"
                                 y3="-0.378414"
                                 z3="0.943472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.993967"
                                 y3="-0.003894"
                                 z3="2.20461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.572117"
                                 y3="2.600554"
                                 z3="2.122429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.490908"
                                 y3="-2.643259"
                                 z3="2.148976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.68527"
                                 y3="0.738344"
                                 z3="0.652449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.413024"
                                 y3="1.010265"
                                 z3="-0.568682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.969976"
                                 y3="3.681871"
                                 z3="0.478931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.501949"
                                 y3="2.432768"
                                 z3="-0.706677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.731577"
                                 y3="-4.432697"
                                 z3="0.54634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.896158"
                                 y3="-3.425688"
                                 z3="-0.667718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.239831"
                                 y3="-1.013375"
                                 z3="-1.629712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.134388"
                                 y3="2.432848"
                                 z3="-1.67045">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.094143"
                                 y3="-1.436746"
                                 z3="-1.703944">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.732927"
                                 y3="-1.458512"
                                 z3="0.908251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.573158"
                                 y3="5.666142"
                                 z3="0.84254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.145961"
                                 y3="-4.176877"
                                 z3="0.964241">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.575964"
                                 y3="-3.343892"
                                 z3="-2.501719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.770129"
                                 y3="3.878241"
                                 z3="-2.439915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.3059"
                                 y3="-0.528826"
                                 z3="-2.473186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.064214"
                                 y3="-3.790908"
                                 z3="0.055138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.335401"
                                 y3="7.107338"
                                 z3="0.093772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.355426"
                                 y3="-3.26195"
                                 z3="0.216546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.485165"
                                 y3="-4.743207"
                                 z3="-1.652909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.015078"
                                 y3="6.217032"
                                 z3="-1.550483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.443157"
                                 y3="-1.433127"
                                 z3="-1.505507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a29 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C24H30N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.29699999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30N6/c1-4-10-22(11-5-1)16-25-28-19-29(26-17-23-12-6-2-7-13-23)21-30(20-28)27-18-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,30,22,25,23,26,24,27,16,19,17,20,18,21,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3/rA:60NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;s7;s7;s8;s8;s9;s9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1302883 0.1266678 0.0730578</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= 333 333 333 333 333 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 28920 NPrTT= 146790 LenC2= 23777 LenP2D= 70506.</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= 360 RedAO= T EigKep= 1.12D-03 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 333 334 336 336 336 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.79531697908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.95224395462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156926975549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18263758081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230393626185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18172739179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000910189018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18522224306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003494851264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18598671662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000764473570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18601930461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032587981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18578907181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000230232798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582693387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037862061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582527808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001655787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582734607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002067990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582738925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582738986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582738999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.18582739004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1259.18582739</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.253580856180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.517269857599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.210169919843e+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=      411790 IEndB=      411790 NGot=   939524096 MDV=   939258907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258907 LenY=   939128866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.82367791e-04 5.91609013e-04 5.09881549e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028859756 0.000958788 0.014156780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013505312 -0.025557945 0.014241559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015290765 0.024505299 0.014078000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016049823 0.001139697 -0.010104854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008995115 0.013447644 -0.010306271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007141474 -0.014484841 -0.010274422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003548243 0.000966221 -0.022523792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002789428 0.002583290 -0.022554089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000777859 -0.003640522 -0.022573356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011717682 0.013974222 0.001268124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017963643 0.003052962 0.001323570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006388929 -0.017038182 0.001535637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926373 0.013613134 0.003149793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011303321 -0.007509108 0.003105492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012118688 -0.006095811 0.003009177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009488224 0.001905433 -0.004678883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092541 -0.009238219 -0.004626505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006447138 0.007349882 -0.004766286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004378152 0.000215895 0.002706314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002402172 0.003590034 0.002731038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927446 -0.003947020 0.002737598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007555508 -0.004521645 -0.005452931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007731864 -0.004193142 -0.005460180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000289988 0.008808078 -0.005502277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009118285 -0.005434724 0.003309143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177779 0.010636307 0.003255756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009224187 -0.005135167 0.003342069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002399832 -0.009784849 -0.003840736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007211985 0.006947530 -0.003839030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009621064 0.002731321 -0.003803331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063502 -0.007616517 0.006547143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244902 -0.003624988 0.005579946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002495606 0.002888432 0.005591327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004507371 0.007350807 0.006403638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003728552 0.000713951 0.005569347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008655103 0.000249194 0.006504435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002430394 0.001263731 0.004025698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184961 -0.002764367 0.004038466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275987 0.001575241 0.004040497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875566 -0.004358015 -0.002512405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002040459 -0.003636108 0.010064054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004222519 0.001410277 -0.002496924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004175308 0.000200945 0.009978729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003306773 0.002932627 -0.002497867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002207665 0.003528655 0.010029117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911545 0.001941437 -0.000496912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332059 -0.001748562 -0.000430366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002204924 -0.000188242 -0.000447288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003736553 0.003859155 0.003211507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005229317 0.001311599 0.003208823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001496029 -0.005128193 0.003234952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178224 -0.002384544 -0.003136005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003663309 -0.001560091 -0.003139604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470585 0.003939168 -0.003147876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004606090 -0.002611029 0.000980841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030663 0.005304978 0.000970163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004586070 -0.002682606 0.000965789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337086 -0.004947449 -0.002084626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627395 0.003624093 -0.002098710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004952661 0.001311859 -0.002098998</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028859756</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007527387</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">-1259.20939411737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942961852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035501143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942879686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000821659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20943004615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001249296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20943005339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20943005869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20943005883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20943005884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1259.20943006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.252730529917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.567381817744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.235885897307e+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=      411790 IEndB=      411790 NGot=   939524096 MDV=   939258907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258907 LenY=   939128866</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="360">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="360">-14.015281 -14.015080 -14.014805 -14.008266 -14.008148 -14.007891 -9.937803 -9.937562 -9.937452 -9.920880 -9.920636 -9.920579 -9.906538 -9.906175 -9.905837 -9.903876 -9.903528 -9.903153 -9.902914 -9.902576 -9.902486 -9.902200 -9.902183 -9.902176 -9.901831 -9.901781 -9.901337 -9.897375 -9.896788 -9.896226 -0.919968 -0.882915 -0.882811 -0.785634 -0.773056 -0.772599 -0.763409 -0.730507 -0.730309 -0.681058 -0.675449 -0.675130 -0.669385 -0.668971 -0.668535 -0.615556 -0.615157 -0.602142 -0.572823 -0.572534 -0.542188 -0.540981 -0.540513 -0.523901 -0.519881 -0.519497 -0.515258 -0.474415 -0.459775 -0.459323 -0.458113 -0.448424 -0.448257 -0.432087 -0.422162 -0.406922 -0.406591 -0.405673 -0.400015 -0.399552 -0.398763 -0.395046 -0.394972 -0.385026 -0.376194 -0.375878 -0.368406 -0.367980 -0.367506 -0.362333 -0.362095 -0.361780 -0.335793 -0.335722 -0.331565 -0.320090 -0.319399 -0.315691 -0.310895 -0.310836 -0.302179 -0.301184 -0.300947 -0.291915 -0.291185 -0.290750 -0.222705 -0.222360 -0.221938 -0.219879 -0.219421 -0.218952 -0.197821 -0.196786 -0.180501 -0.172412 -0.171269 -0.162697 -0.036819 -0.036477 -0.035691 -0.034661 -0.034249 -0.033809 0.056029 0.061820 0.062073 0.081703 0.091794 0.091857 0.093400 0.099144 0.099820 0.101074 0.116048 0.116737 0.116953 0.122275 0.122482 0.125897 0.127672 0.127837 0.133940 0.136771 0.137065 0.139233 0.142360 0.142709 0.149750 0.150023 0.152588 0.158209 0.161515 0.162545 0.167373 0.167905 0.169088 0.170227 0.177134 0.178164 0.178861 0.188462 0.189327 0.194583 0.196968 0.197178 0.197550 0.218618 0.219214 0.222405 0.226035 0.226209 0.229663 0.240292 0.240876 0.242777 0.246163 0.246500 0.268472 0.269801 0.270244 0.290211 0.293576 0.293882 0.296649 0.297133 0.298852 0.307457 0.310081 0.310267 0.316492 0.316871 0.323182 0.335060 0.339079 0.339610 0.343676 0.346709 0.347237 0.356905 0.357233 0.360165 0.363379 0.363729 0.366966 0.371387 0.371484 0.374353 0.377726 0.380469 0.381451 0.385471 0.386929 0.390110 0.398970 0.405099 0.405761 0.406315 0.409799 0.410257 0.414585 0.415699 0.416906 0.423671 0.429260 0.429787 0.444671 0.447573 0.448202 0.455218 0.455550 0.458405 0.467500 0.473746 0.474171 0.504331 0.505474 0.508524 0.511614 0.512073 0.515371 0.531622 0.536471 0.538052 0.545135 0.556775 0.579300 0.580143 0.601552 0.603225 0.604489 0.619717 0.620388 0.621155 0.632026 0.632860 0.643180 0.654077 0.654799 0.667155 0.678755 0.679667 0.685698 0.698720 0.717449 0.717886 0.730539 0.736253 0.737471 0.745981 0.760099 0.761243 0.788072 0.791040 0.809100 0.826834 0.844090 0.847204 0.862938 0.866368 0.868449 0.891689 0.906216 0.909205 0.909791 0.918876 0.920060 0.924889 0.926260 0.926903 0.945577 0.960918 0.963730 0.965834 0.993811 0.995341 0.997745 1.008578 1.027506 1.027783 1.036143 1.037119 1.047318 1.053893 1.054158 1.095549 1.097416 1.097653 1.122412 1.125267 1.126926 1.137503 1.144947 1.145855 1.175423 1.175597 1.182222 1.191717 1.193324 1.205545 1.238733 1.244844 1.245352 1.288495 1.295240 1.296748 1.313334 1.326747 1.327625 1.355530 1.357494 1.474491 1.475884 1.480368 1.529022 1.532284 1.534055 1.573215 1.646195 1.648633 22.306075 22.310974 22.311347 22.533978 22.534515 22.536259 22.540605 22.557216 22.557586 22.559173 22.606721 22.607393 22.626503 22.626857 22.631368 22.664027 22.667528 22.667986 22.679570 22.680570 22.681309 22.778428 22.781726 22.782670 31.466218 31.493081 31.493520 31.544359 31.544563 31.546887</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">22.048791 22.048778 22.048754 22.049687 22.049667 22.049663 15.956952 15.956962 15.956981 15.957586 15.957573 15.957580 15.955555 15.955570 15.955583 15.956058 15.956057 15.956066 15.956190 15.956193 15.955255 15.956193 15.956074 15.955273 15.955292 15.956057 15.956037 15.954839 15.954815 15.954806 1.771976 1.901710 1.901392 1.642554 1.501574 1.501714 1.605108 1.758136 1.758782 1.636564 1.684866 1.684055 1.604650 1.604669 1.604629 1.593946 1.594074 1.582574 1.668195 1.669166 1.414775 1.433427 1.432915 1.507435 1.463227 1.463412 1.465776 1.225897 1.113387 1.116433 1.048875 1.294689 1.288634 1.364626 1.317405 1.384283 1.384772 1.289391 1.280931 1.282770 1.355521 1.405513 1.404853 1.328980 1.339391 1.340361 1.187879 1.188374 1.189042 1.252906 1.252863 1.255060 1.222586 1.224718 1.236208 1.186515 1.194410 1.027214 1.302831 1.294969 1.402598 1.384709 1.385345 1.356799 1.363620 1.363945 1.140630 1.140285 1.139454 1.209858 1.214391 1.214413 1.786504 1.792205 1.707744 1.863865 1.866793 1.757635 1.427194 1.425668 1.424752 1.379944 1.377057 1.372290 2.355024 1.387392 1.387201 1.387943 1.359728 1.329226 1.454074 1.404033 1.414588 1.211776 1.293894 1.504314 1.508794 1.662706 1.699288 1.300411 1.429032 1.427571 1.113704 1.242896 1.233052 1.199957 1.264117 1.267734 1.492123 1.499496 1.366420 1.434876 1.273596 1.283383 1.347520 1.351066 1.282125 1.381262 1.585902 1.599731 1.505530 1.440461 1.437732 1.350821 1.529320 1.516673 1.542157 1.699301 1.717160 1.655085 1.326706 1.346122 1.112325 1.182831 1.194025 1.207671 1.267468 1.258905 1.197527 1.246396 1.249801 1.187990 1.279242 1.257134 1.450297 1.482601 1.465328 1.345935 1.542243 1.553611 1.906150 1.920394 1.487820 1.942418 2.001942 1.981719 1.992132 1.961803 1.946821 1.738003 1.738205 1.718280 1.801792 1.793954 1.589672 1.645903 1.657864 1.769886 1.744309 1.503124 1.518158 1.845774 1.821839 2.292890 1.862781 1.697457 1.694229 1.810210 1.893888 1.911717 1.782359 1.710056 1.709029 2.008330 1.984809 1.980594 2.250604 1.978413 1.990927 2.316726 2.330107 2.106288 1.814122 2.019310 2.023137 1.927520 1.916234 1.913141 1.994710 1.988506 2.174815 2.068786 2.003841 2.008024 1.885898 2.343332 2.120223 2.126580 2.148253 2.160037 2.168781 2.902447 2.816147 2.822060 2.356066 2.330024 2.351734 2.058647 2.038730 2.167328 2.089098 2.084102 2.088065 2.280423 2.449978 2.444019 2.343223 2.432348 2.427255 2.524633 2.386606 2.377500 2.219384 2.210202 2.575326 2.344844 2.428370 2.431251 2.841079 2.724567 2.716481 2.579320 2.920530 2.904486 2.900047 2.922869 2.922223 2.955763 2.945904 2.939061 2.906287 2.895272 2.930609 2.925596 2.992016 2.991156 2.976609 2.804678 2.959247 2.958208 2.788921 2.794394 2.927463 2.929366 2.910945 2.765993 2.789511 2.789781 2.694562 2.745228 2.749828 2.644304 2.686734 2.697842 2.626345 2.628549 2.673097 2.641997 2.647835 2.725289 2.780048 2.699530 2.702202 2.853952 3.139406 3.148788 2.710568 2.817906 2.826778 2.815232 2.823822 3.210145 3.203361 3.073322 3.465396 3.426159 3.415512 4.075285 4.015351 4.019291 57.409202 57.408709 57.408722 57.410276 57.410373 57.410950 57.386339 57.406652 57.406620 57.406529 57.401358 57.401539 57.402548 57.402364 57.401855 57.385493 57.385943 57.386049 57.394711 57.394686 57.394534 57.380998 57.381467 57.381508 80.081357 80.078598 80.078653 80.062775 80.062589 80.059680</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.252730529917D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12968S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 21:09:59 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="360">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                            dictRef="x:d"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000002293 0.000000699 -0.000001905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000001902 0.000002018 -0.000002192</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="0.88986373"
                        y3="1.07086545"
                        z3="0.89225672"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.50609012"
                        y3="-1.31730422"
                        z3="0.8865303"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.73072744"
                        y3="0.4854067"
                        z3="1.33047764"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.8192554"
                        y3="2.11901802"
                        z3="1.23912752"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.95300967"
                        y3="-2.63792054"
                        z3="1.26312764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.48757807"
                        y3="1.30821476"
                        z3="1.39759662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87706808"
                        y3="-1.10974473"
                        z3="1.3830616"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41000876"
                        y3="-0.23499086"
                        z3="1.36179583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73801251"
                        y3="0.33687846"
                        z3="0.2432084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12811558"
                        y3="3.05666652"
                        z3="0.12327299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61670652"
                        y3="-3.39858328"
                        z3="0.16760319"/>
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                        id="a13"
                        x3="-3.95788322"
                        y3="-1.07574981"
                        z3="-0.29757409"/>
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                        id="a14"
                        x3="0.98222946"
                        y3="3.9461634"
                        z3="-0.35861575"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.96529029"
                        y3="-2.86432234"
                        z3="-0.31423823"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.07815069"
                        y3="-1.62146699"
                        z3="-1.27000981"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.03207814"
                        y3="3.45746687"
                        z3="-1.29420725"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0282449"
                        y3="-1.8377013"
                        z3="-1.29318706"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.03460407"
                        y3="-1.8731885"
                        z3="0.16906855"/>
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                        id="a20"
                        x3="0.83606455"
                        y3="5.26960578"
                        z3="0.13158891"/>
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                        id="a21"
                        x3="4.17864225"
                        y3="-3.37052729"
                        z3="0.21948653"/>
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                        id="a22"
                        x3="-3.26407952"
                        y3="-2.93613575"
                        z3="-1.75224519"/>
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                        id="a23"
                        x3="-1.04371451"
                        y3="4.26919209"
                        z3="-1.71810689"/>
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                        id="a24"
                        x3="4.2733032"
                        y3="-1.32219991"
                        z3="-1.71758201"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.22484796"
                        y3="-3.18924833"
                        z3="-0.31243054"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.23888624"
                        y3="6.08543816"
                        z3="-0.29090156"/>
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                        id="a27"
                        x3="5.42681831"
                        y3="-2.85749433"
                        z3="-0.20263133"/>
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                        id="a28"
                        x3="-4.33828273"
                        y3="-3.72487707"
                        z3="-1.2753319"/>
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                        id="a29"
                        x3="-1.18293996"
                        y3="5.58602991"
                        z3="-1.2179967"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.47713282"
                        y3="-1.83022169"
                        z3="-1.17351084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.87141555"
                        y3="2.25858293"
                        z3="1.00303268"/>
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                        id="a32"
                        x3="-0.48741614"
                        y3="1.35712075"
                        z3="2.53052493"/>
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                        id="a33"
                        x3="-0.90481847"
                        y3="-1.16501245"
                        z3="2.51565091"/>
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                        id="a34"
                        x3="-1.51312046"
                        y3="-1.9068121"
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                        id="a35"
                        x3="1.4791974"
                        y3="-0.2543915"
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                        x3="2.41507982"
                        y3="-0.37841353"
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                        x3="-2.99396686"
                        y3="-0.00389418"
                        z3="2.20460992"/>
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                        id="a38"
                        x3="1.57211725"
                        y3="2.60055429"
                        z3="2.12242922"/>
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                        id="a39"
                        x3="1.49090764"
                        y3="-2.6432587"
                        z3="2.14897553"/>
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                        id="a40"
                        x3="-4.68526979"
                        y3="0.73834351"
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                        id="a41"
                        x3="-3.41302388"
                        y3="1.01026468"
                        z3="-0.56868217"/>
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                        id="a42"
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                        y3="3.68187138"
                        z3="0.47893065"/>
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                        y3="2.43276777"
                        z3="-0.70667735"/>
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                        y3="-4.43269735"
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                        x3="0.89615752"
                        y3="-3.42568834"
                        z3="-0.66771809"/>
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                        id="a46"
                        x3="-2.23983113"
                        y3="-1.01337535"
                        z3="-1.62971166"/>
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                        id="a47"
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                        y3="2.43284785"
                        z3="-1.6704503"/>
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                        id="a54"
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                        id="a55"
                        x3="-6.0642143"
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                        id="a56"
                        x3="-0.33540144"
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                        x3="-4.48516482"
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                        z3="-1.65290858"/>
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                        id="a59"
                        x3="-2.01507766"
                        y3="6.21703183"
                        z3="-1.55048257"/>
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                        id="a60"
                        x3="6.44315679"
                        y3="-1.43312698"
                        z3="-1.50550717"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.29699999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H30N6/c1-4-10-22(11-5-1)16-25-28-19-29(26-17-23-12-6-2-7-13-23)21-30(20-28)27-18-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,30,22,25,23,26,24,27,16,19,17,20,18,21,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3/rA:60NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;s7;s7;s8;s8;s9;s9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264899</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H30N6)]</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">#pfreq=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>
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                        id="a1"
                        x3="-1.37193"
                        y3="0.21492"
                        z3="0.92321"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.88986"
                        y3="1.07086"
                        z3="0.89226"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.50609"
                        y3="-1.3173"
                        z3="0.88653"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.73073"
                        y3="0.48541"
                        z3="1.33048"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.81926"
                        y3="2.11902"
                        z3="1.23913"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.95301"
                        y3="-2.63792"
                        z3="1.26313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.48758"
                        y3="1.30822"
                        z3="1.3976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87707"
                        y3="-1.10974"
                        z3="1.38306"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41001"
                        y3="-0.23499"
                        z3="1.3618"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73801"
                        y3="0.33688"
                        z3="0.24321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12812"
                        y3="3.05667"
                        z3="0.12327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61671"
                        y3="-3.39858"
                        z3="0.1676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.95788"
                        y3="-1.07575"
                        z3="-0.29757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.98223"
                        y3="3.94616"
                        z3="-0.35862"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.96529"
                        y3="-2.86432"
                        z3="-0.31424"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.07815"
                        y3="-1.62147"
                        z3="-1.27001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.03208"
                        y3="3.45747"
                        z3="-1.29421"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.02825"
                        y3="-1.8377"
                        z3="-1.29319"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.0346"
                        y3="-1.87319"
                        z3="0.16907"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.83607"
                        y3="5.26961"
                        z3="0.13159"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.17864"
                        y3="-3.37053"
                        z3="0.21949"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.26408"
                        y3="-2.93614"
                        z3="-1.75225"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.04371"
                        y3="4.26919"
                        z3="-1.71811"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.2733"
                        y3="-1.3222"
                        z3="-1.71758"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.22485"
                        y3="-3.18925"
                        z3="-0.31243"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.23889"
                        y3="6.08544"
                        z3="-0.2909"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.42682"
                        y3="-2.85749"
                        z3="-0.20263"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.33828"
                        y3="-3.72488"
                        z3="-1.27533"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.18294"
                        y3="5.58603"
                        z3="-1.2180"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.47713"
                        y3="-1.83022"
                        z3="-1.17351"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.87142"
                        y3="2.25858"
                        z3="1.00303"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.48742"
                        y3="1.35712"
                        z3="2.53053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.90482"
                        y3="-1.16501"
                        z3="2.51565"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.51312"
                        y3="-1.90681"
                        z3="0.97514"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.4792"
                        y3="-0.25439"
                        z3="2.49382"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.41508"
                        y3="-0.37841"
                        z3="0.94347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.99397"
                        y3="-0.00389"
                        z3="2.20461"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.57212"
                        y3="2.60055"
                        z3="2.12243"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.49091"
                        y3="-2.64326"
                        z3="2.14898"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.68527"
                        y3="0.73834"
                        z3="0.65245"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.41302"
                        y3="1.01026"
                        z3="-0.56868"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.96998"
                        y3="3.68187"
                        z3="0.47893"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.50195"
                        y3="2.43277"
                        z3="-0.70668"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.73158"
                        y3="-4.4327"
                        z3="0.54634"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.89616"
                        y3="-3.42569"
                        z3="-0.66772"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.23983"
                        y3="-1.01337"
                        z3="-1.62971"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.13439"
                        y3="2.43285"
                        z3="-1.67045"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.09414"
                        y3="-1.43675"
                        z3="-1.70394"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.73293"
                        y3="-1.45851"
                        z3="0.90825"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.57316"
                        y3="5.66614"
                        z3="0.84254"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.14596"
                        y3="-4.17688"
                        z3="0.96424"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.57596"
                        y3="-3.34389"
                        z3="-2.50172"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.77013"
                        y3="3.87824"
                        z3="-2.43992"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.3059"
                        y3="-0.52883"
                        z3="-2.47319"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.06421"
                        y3="-3.79091"
                        z3="0.05514"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.3354"
                        y3="7.10734"
                        z3="0.09377"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.35543"
                        y3="-3.26195"
                        z3="0.21655"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.48517"
                        y3="-4.74321"
                        z3="-1.65291"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.01508"
                        y3="6.21703"
                        z3="-1.55048"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.44316"
                        y3="-1.43313"
                        z3="-1.50551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
               </bondArray>
               <formula concise="C24H30N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.29699999999974</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/C24H30N6/c1-4-10-22(11-5-1)16-25-28-19-29(26-17-23-12-6-2-7-13-23)21-30(20-28)27-18-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,30,22,25,23,26,24,27,16,19,17,20,18,21,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3/rA:60NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;s7;s7;s8;s8;s9;s9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-14097.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=000264899-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264899</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000265 0.000053 0.074747 0.022367</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.160876e-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">2819.5559204544</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H30N6</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="N"
                                 id="a1"
                                 x3="1.365615"
                                 y3="-0.226053"
                                 z3="-0.962655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.51558"
                                 y3="1.293549"
                                 z3="-0.927318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.89682"
                                 y3="-1.094998"
                                 z3="-0.914339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.739182"
                                 y3="-0.394429"
                                 z3="-1.37535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.072601"
                                 y3="2.578714"
                                 z3="-1.274866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.735413"
                                 y3="-2.210859"
                                 z3="-1.284755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.864937"
                                 y3="1.087634"
                                 z3="-1.438027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.47986"
                                 y3="-1.330978"
                                 z3="-1.416152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.419519"
                                 y3="0.21436"
                                 z3="-1.390486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.654296"
                                 y3="-0.847555"
                                 z3="-0.290875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.068449"
                                 y3="3.568553"
                                 z3="-0.161351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.598825"
                                 y3="-2.723599"
                                 z3="-0.184349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.424285"
                                 y3="-2.256909"
                                 z3="0.254214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.299948"
                                 y3="4.056809"
                                 z3="0.313594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.711047"
                                 y3="-1.793742"
                                 z3="0.300015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.422254"
                                 y3="-2.498276"
                                 z3="1.231476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.053906"
                                 y3="3.298019"
                                 z3="1.247792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.446085"
                                 y3="-0.796506"
                                 z3="1.2755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.196119"
                                 y3="-3.351836"
                                 z3="-0.213121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.850041"
                                 y3="5.26724"
                                 z3="-0.181804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.02405"
                                 y3="-1.896933"
                                 z3="-0.22791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.190345"
                                 y3="-3.804109"
                                 z3="1.717781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.331182"
                                 y3="3.734149"
                                 z3="1.665256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.466064"
                                 y3="0.083062"
                                 z3="1.702145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.967872"
                                 y3="-4.660339"
                                 z3="0.27244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.127794"
                                 y3="5.707531"
                                 z3="0.234239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.047771"
                                 y3="-1.018741"
                                 z3="0.196478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.96246"
                                 y3="-4.890011"
                                 z3="1.240154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.872579"
                                 y3="4.94045"
                                 z3="1.1600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.770632"
                                 y3="-0.024853"
                                 z3="1.16385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.528049"
                                 y3="1.871511"
                                 z3="-1.048117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.875256"
                                 y3="1.13147"
                                 z3="-2.571115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.484163"
                                 y3="-1.39482"
                                 z3="-2.548622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.836891"
                                 y3="-2.285859"
                                 z3="-1.007485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.4961"
                                 y3="0.214868"
                                 z3="-2.522195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.417328"
                                 y3="0.3930"
                                 z3="-0.968351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.832738"
                                 y3="-0.94353"
                                 z3="-2.248593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.691182"
                                 y3="2.956891"
                                 z3="-2.160686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.251822"
                                 y3="-2.050025"
                                 z3="-2.168805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.67781"
                                 y3="-0.762982"
                                 z3="-0.704657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.559308"
                                 y3="-0.104438"
                                 z3="0.519673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.674445"
                                 y3="4.424569"
                                 z3="-0.516466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.614912"
                                 y3="3.094578"
                                 z3="0.672042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.032513"
                                 y3="-3.6710"
                                 z3="-0.559017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.91925"
                                 y3="-2.972417"
                                 z3="0.64869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.817308"
                                 y3="-1.657933"
                                 z3="1.591762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.638314"
                                 y3="2.357498"
                                 z3="1.62802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.431754"
                                 y3="-0.706375"
                                 z3="1.681751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.98588"
                                 y3="-3.177746"
                                 z3="-0.956068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.270652"
                                 y3="5.872468"
                                 z3="-0.891737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.247987"
                                 y3="-2.674909"
                                 z3="-0.969888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.412485"
                                 y3="-3.974788"
                                 z3="2.470962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.902216"
                                 y3="3.137587"
                                 z3="2.386061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.246054"
                                 y3="0.848711"
                                 z3="2.455019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.575787"
                                 y3="-5.494917"
                                 z3="-0.095739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.536996"
                                 y3="6.64726"
                                 z3="-0.154391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.058012"
                                 y3="-1.113933"
                                 z3="-0.218199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.785563"
                                 y3="-5.902382"
                                 z3="1.620874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.861561"
                                 y3="5.280779"
                                 z3="1.487497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.562907"
                                 y3="0.654867"
                                 z3="1.497602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a29 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                        </bondArray>
                        <formula concise="C24H30N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.29699999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30N6/c1-4-10-22(11-5-1)16-25-28-19-29(26-17-23-12-6-2-7-13-23)21-30(20-28)27-18-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,30,22,25,23,26,24,27,16,19,17,20,18,21,10,11,12,7,8,9,13,14,15,4,5,6,1,2,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3/rA:60NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;s7;s7;s8;s8;s9;s9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1302883 0.1266678 0.0730578</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= 28920 NPrTT= 146790 LenC2= 23777 LenP2D= 70506.</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= 360 RedAO= T EigKep= 1.12D-03 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 333 334 336 336 336 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.83584951815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.98355732401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147707805856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20346532356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219907999552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.19820737645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005257947116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20860694284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010399566399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20936266985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000755727004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20940352927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040859417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20938715600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016373267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942141342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034257420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20941434737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007066053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942282141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008474042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942301686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942301754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942301757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.20942301769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</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">-1259.20942302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.252730724217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.567382265766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.235886198077e+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=      412390 IEndB=      412390 NGot=   939524096 MDV=   939258307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258307 LenY=   939128266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523132 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 960000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 5.07D+02 6.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 1.28D+02 1.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 4.67D-01 4.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 7.80D-05 5.46D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 2.39D-08 1.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 3.34D-12 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 1.95D-15 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 866 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 294.05 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">330.648 -2.116 328.654 0.430 -1.106 222.854</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">566.639 -5.528 565.130 1.066 -2.806 431.851</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">PT12600.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 22:02:48 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-14.01527 -14.01509 -14.01480 -14.00826 -14.00815 -14.00789 -9.93781 -9.93756 -9.93745 -9.92087 -9.92064 -9.92058 -9.90653 -9.90619 -9.90583 -9.90387 -9.90353 -9.90314 -9.90291 -9.90258 -9.90248 -9.90220 -9.90218 -9.90217 -9.90182 -9.90178 -9.90133 -9.89736 -9.89679 -9.89622 -0.91997 -0.88291 -0.88281 -0.78563 -0.77305 -0.77260 -0.76341 -0.73051 -0.73031 -0.68106 -0.67545 -0.67513 -0.66938 -0.66897 -0.66853 -0.61555 -0.61516 -0.60214 -0.57282 -0.57253 -0.54219 -0.54098 -0.54051 -0.52390 -0.51988 -0.51950 -0.51526 -0.47441 -0.45977 -0.45932 -0.45811 -0.44842 -0.44825 -0.43209 -0.42216 -0.40692 -0.40659 -0.40567 -0.40001 -0.39955 -0.39876 -0.39505 -0.39497 -0.38503 -0.37619 -0.37588 -0.36840 -0.36798 -0.36751 -0.36233 -0.36209 -0.36178 -0.33579 -0.33572 -0.33156 -0.32009 -0.31940 -0.31569 -0.31089 -0.31083 -0.30218 -0.30118 -0.30095 -0.29191 -0.29118 -0.29075 -0.22271 -0.22236 -0.22194 -0.21988 -0.21942 -0.21895 -0.19782 -0.19678 -0.18050 -0.17241 -0.17127 -0.16270</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.03682 -0.03648 -0.03569 -0.03466 -0.03425 -0.03380 0.05603 0.06182 0.06208 0.08171 0.09179 0.09185 0.09340 0.09915 0.09982 0.10108 0.11605 0.11673 0.11696 0.12228 0.12248 0.12589 0.12768 0.12783 0.13395 0.13677 0.13706 0.13924 0.14236 0.14271 0.14975 0.15003 0.15259 0.15821 0.16152 0.16256 0.16738 0.16791 0.16909 0.17023 0.17714 0.17817 0.17886 0.18846 0.18932 0.19458 0.19697 0.19719 0.19755 0.21862 0.21922 0.22240 0.22604 0.22622 0.22968 0.24029 0.24088 0.24279 0.24618 0.24650 0.26848 0.26981 0.27024 0.29021 0.29358 0.29390 0.29666 0.29714 0.29888 0.30745 0.31009 0.31027 0.31649 0.31685 0.32317 0.33507 0.33909 0.33962 0.34368 0.34671 0.34724 0.35691 0.35723 0.36016 0.36338 0.36373 0.36697 0.37139 0.37148 0.37434 0.37773 0.38045 0.38145 0.38548 0.38693 0.39014 0.39898 0.40512 0.40579 0.40632 0.40981 0.41027 0.41462 0.41570 0.41696 0.42368 0.42926 0.42979 0.44468 0.44757 0.44820 0.45521 0.45555 0.45841 0.46750 0.47375 0.47418 0.50433 0.50547 0.50853 0.51162 0.51207 0.51539 0.53162 0.53649 0.53806 0.54513 0.55677 0.57932 0.58015 0.60156 0.60323 0.60447 0.61971 0.62039 0.62115 0.63202 0.63285 0.64317 0.65409 0.65482 0.66714 0.67876 0.67965 0.68571 0.69873 0.71745 0.71790 0.73054 0.73625 0.73747 0.74598 0.76009 0.76123 0.78806 0.79104 0.80910 0.82683 0.84411 0.84722 0.86295 0.86636 0.86845 0.89170 0.90622 0.90921 0.90980 0.91888 0.92006 0.92489 0.92626 0.92691 0.94558 0.96092 0.96373 0.96584 0.99382 0.99534 0.99774 1.00858 1.02751 1.02778 1.03616 1.03713 1.04732 1.05390 1.05416 1.09556 1.09742 1.09766 1.12243 1.12527 1.12694 1.13751 1.14495 1.14585 1.17542 1.17560 1.18222 1.19171 1.19333 1.20555 1.23874 1.24485 1.24535 1.28849 1.29522 1.29678 1.31334 1.32675 1.32764 1.35551 1.35749 1.47449 1.47590 1.48037 1.52902 1.53229 1.53405 1.57319 1.64619 1.64863 22.30608 22.31098 22.31135 22.53398 22.53451 22.53626 22.54061 22.55722 22.55759 22.55918 22.60672 22.60740 22.62650 22.62686 22.63137 22.66403 22.66753 22.66799 22.67958 22.68057 22.68131 22.77843 22.78173 22.78267 31.46622 31.49308 31.49352 31.54435 31.54457 31.54689</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.069770 -0.069981 -0.067563 -0.300598 -0.299783 -0.299724 -0.376223 -0.377031 -0.375441 -0.535028 -0.535206 -0.535972 0.424629 0.423420 0.424658 -0.344781 -0.346251 -0.349252 -0.403629 -0.400939 -0.398270 -0.240668 -0.240700 -0.239131 -0.224073 -0.224440 -0.224512 -0.238529 -0.238155 -0.237904 0.284413 0.162554 0.160151 0.285381 0.160066 0.285955 0.255717 0.255658 0.254481 0.214419 0.227376 0.214309 0.227252 0.214396 0.227729 0.262491 0.261504 0.259214 0.226756 0.226949 0.227034 0.225997 0.226093 0.225992 0.222888 0.222999 0.222996 0.226614 0.226696 0.226764</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.069770 -0.069981 -0.067563 -0.044880 -0.044125 -0.045242 0.070744 0.068500 0.070580 -0.093232 -0.093645 -0.093847 0.424629 0.423420 0.424658 -0.082289 -0.084747 -0.090038 -0.176872 -0.173990 -0.171236 -0.014672 -0.014607 -0.013138 -0.001185 -0.001441 -0.001516 -0.011915 -0.011458 -0.011140</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">-3.08231213e-02 1.44473264e-02 -8.54113899e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.30648006e+02 -2.11638587e+00 3.28653940e+02 4.29989204e-01 -1.10646729e+00 2.22854190e+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">-10.6265 -5.9910 -2.7039 -0.0009 -0.0005 0.0003 11.5627 13.6197 16.9449</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property>
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</module>
