<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.6923"
                        y3="-2.0366"
                        z3="1.54069"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.6923"
                        y3="-2.03611"
                        z3="-1.54135"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.70913"
                        y3="0.44373"
                        z3="1.5226"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.7092"
                        y3="0.44418"
                        z3="-1.52219"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3165"
                        y3="-0.80919"
                        z3="0.71589"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.31642"
                        y3="-0.80894"
                        z3="-0.71608"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.88548"
                        y3="-0.79289"
                        z3="1.71658"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.88555"
                        y3="-0.79229"
                        z3="-1.71678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.18497"
                        y3="-2.07111"
                        z3="-0.91139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.18503"
                        y3="-2.07145"
                        z3="0.91075"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.20246"
                        y3="0.41192"
                        z3="0.90029"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.20241"
                        y3="0.41222"
                        z3="-0.90003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2742"
                        y3="-2.18464"
                        z3="0.16519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.27422"
                        y3="-2.18468"
                        z3="-0.16591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.79894"
                        y3="1.02461"
                        z3="0.23443"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.79899"
                        y3="1.02473"
                        z3="-0.23398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47051"
                        y3="0.94148"
                        z3="2.16503"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.47051"
                        y3="0.94217"
                        z3="-2.16461"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.76623"
                        y3="-2.14662"
                        z3="2.57361"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7662"
                        y3="-2.14586"
                        z3="-2.57433"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.56876"
                        y3="2.19899"
                        z3="0.08165"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.56868"
                        y3="2.19916"
                        z3="-0.08081"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.25768"
                        y3="2.08633"
                        z3="2.31924"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.25778"
                        y3="2.0870"
                        z3="-2.31843"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.79216"
                        y3="2.71864"
                        z3="-1.19114"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.79201"
                        y3="2.71839"
                        z3="1.19217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5049"
                        y3="-0.79391"
                        z3="2.77438"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.50497"
                        y3="-0.79285"
                        z3="-2.77457"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.65483"
                        y3="-2.05525"
                        z3="-1.91164"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5393"
                        y3="-2.97566"
                        z3="-0.89331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.65494"
                        y3="-2.05591"
                        z3="1.91098"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.53933"
                        y3="-2.97596"
                        z3="0.89241"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.7400"
                        y3="-3.19296"
                        z3="0.11228"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.07933"
                        y3="-1.44192"
                        z3="-0.03286"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.73995"
                        y3="-3.19305"
                        z3="-0.11336"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.0794"
                        y3="-1.44208"
                        z3="0.03238"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.69033"
                        y3="1.10052"
                        z3="2.29971"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.69185"
                        y3="1.10079"
                        z3="-2.29943"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.05984"
                        y3="0.45893"
                        z3="3.05203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.05978"
                        y3="0.45996"
                        z3="-3.05177"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.25626"
                        y3="-3.12828"
                        z3="2.47428"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.31437"
                        y3="-2.10906"
                        z3="3.57643"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.5381"
                        y3="-1.36343"
                        z3="2.5105"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.31439"
                        y3="-2.10763"
                        z3="-3.57714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.53831"
                        y3="-1.36296"
                        z3="-2.51077"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.25593"
                        y3="-3.12774"
                        z3="-2.47552"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.99938"
                        y3="2.68641"
                        z3="0.95164"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.99923"
                        y3="2.68693"
                        z3="-0.95062"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.45105"
                        y3="2.48416"
                        z3="3.31083"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.45118"
                        y3="2.48516"
                        z3="-3.30988"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.39192"
                        y3="3.62051"
                        z3="-1.30747"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.39166"
                        y3="3.62029"
                        z3="1.3088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C22H26N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</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/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/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-13973.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=000264115.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">000264115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 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="52">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 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="52">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 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 13 19 8 14 20 7 15 37 8 16 38 6 7 10 11 8 9 12 27 28 13 29 30 14 31 32 16 17 15 18 33 34 35 36 21 22 23 39 24 40 41 42 43 44 45 46 25 47 26 48 26 49 25 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4929 1.5008 1.4941 1.4929 1.5008 1.4941 1.4984 1.4159 1.0177 1.4984 1.4158 1.0176 1.5656 1.5641 1.5445 1.5199 1.5641 1.5445 1.5199 1.1242 1.1242 1.5357 1.1052 1.1115 1.5357 1.1052 1.1115 1.4205 1.3971 1.4205 1.3971 1.112 1.1131 1.112 1.1131 1.4125 1.4125 1.3979 1.0901 1.3979 1.0901 1.1017 1.1006 1.1014 1.1006 1.1014 1.1017 1.3928 1.0862 1.3928 1.0862 1.3983 1.0858 1.3983 1.0858 1.0893 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">7 7 13 8 8 14 7 7 15 8 8 16 6 6 6 7 7 10 5 5 5 8 8 9 1 1 1 3 3 5 2 2 2 4 4 6 6 6 6 13 13 29 5 5 5 14 14 31 5 5 16 6 6 15 1 1 1 9 9 33 2 2 2 10 10 35 3 3 12 4 4 11 11 11 23 12 12 24 1 1 1 41 41 42 2 2 2 44 44 45 15 15 25 16 16 26 17 17 26 18 18 25 21 21 24 22 22 23</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 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">13 19 19 14 20 20 15 37 37 16 38 38 7 10 11 10 11 11 8 9 12 9 12 12 3 5 27 5 27 27 4 6 28 6 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 17 17 15 18 18 9 33 34 33 34 34 10 35 36 35 36 36 12 21 21 11 22 22 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 26 49 49 25 50 50 24 51 51 23 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">113.5591 111.6139 110.3433 113.5587 111.6153 110.3434 119.4207 115.0635 115.5384 119.4317 115.0813 115.5591 105.9323 110.0506 110.2727 111.0962 111.2209 108.2704 105.933 110.0514 110.2728 111.0957 111.2223 108.268 112.0377 109.345 107.0415 110.3766 107.9784 109.9888 112.0383 109.3437 107.0438 110.3723 107.9807 109.9896 111.7532 109.9853 109.6528 109.5109 109.9043 105.8644 111.7548 109.9847 109.6522 109.5103 109.9045 105.8643 119.637 121.7491 118.6038 119.6377 121.7476 118.6045 111.1126 107.1857 112.1902 109.3169 109.8136 107.0722 111.1136 107.1857 112.1897 109.3168 109.8129 107.0725 121.5378 118.2982 120.0612 121.5324 118.3039 120.0611 121.2204 119.7721 119.0074 121.2197 119.772 119.0082 108.8443 109.4089 114.3141 107.1695 108.4653 108.401 109.4106 114.315 108.8426 108.4015 107.1685 108.4647 119.7656 120.1664 120.06 119.7648 120.1674 120.0598 119.7656 120.0734 120.1608 119.766 120.0733 120.1605 120.4558 119.656 119.8874 120.4568 119.6554 119.887</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="179">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="179">13 13 13 19 19 19 7 7 7 19 19 19 7 7 7 13 13 13 14 14 14 20 20 20 8 8 8 20 20 20 8 8 8 14 14 14 15 15 15 37 37 37 7 7 37 37 16 16 16 38 38 38 8 8 38 38 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 10 10 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 17 17 5 5 16 16 6 6 18 18 6 6 15 15 3 3 12 12 4 4 11 11 11 11 39 39 12 12 40 40 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="179">1 1 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 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="179">7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 20 20 20 20 20 20 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 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 26 26 26 26 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="179">3 5 27 3 5 27 9 33 34 9 33 34 41 42 43 41 42 43 4 6 28 4 6 28 10 35 36 10 35 36 44 45 46 44 45 46 1 5 27 1 5 27 12 21 12 21 2 6 28 2 6 28 11 22 11 22 8 9 12 8 9 12 8 9 12 1 3 27 1 3 27 1 3 27 14 31 32 14 31 32 14 31 32 16 17 16 17 16 17 2 4 28 2 4 28 2 4 28 13 29 30 13 29 30 13 29 30 15 18 15 18 15 18 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 4 22 4 22 23 39 23 39 3 21 3 21 24 40 24 40 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 51 24 51 23 52 23 52 22 52 22 52 21 51 21 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="179">-61.89 60.809 179.9226 63.6099 -173.6911 -54.5775 -53.6966 -173.0756 69.6644 -179.871 60.7499 -56.5101 173.609 56.8038 -64.9619 -59.1315 -175.9367 62.2975 -61.8828 60.8101 179.9252 63.6181 -173.689 -54.5739 -53.6952 -173.0747 69.6652 -179.8714 60.7491 -56.5109 56.7869 -64.9814 173.591 -175.953 62.2787 -59.1489 91.1351 -30.9768 -151.2356 -124.7564 113.1317 -7.127 -4.4302 179.2554 -148.3758 35.3098 91.1401 -30.9675 -151.226 -124.6648 113.2276 -7.0308 -4.439 179.2444 -148.4705 35.2128 -178.7451 61.0791 -58.297 61.0793 -59.0964 -178.4726 -58.2991 -178.4749 62.149 -62.6353 61.049 -179.9073 56.8559 -179.4598 -60.4161 177.5374 -58.7783 60.2654 -56.4981 -178.3518 65.6249 -173.4992 64.6472 -51.3761 64.0937 -57.7599 -173.7832 26.1371 -155.0394 143.3527 -37.8239 -94.3164 84.5071 -62.6381 61.0432 -179.9125 56.8542 -179.4646 -60.4203 177.5333 -58.7854 60.2589 -56.5013 -178.355 65.6209 -173.5033 64.643 -51.3811 64.0898 -57.764 -173.788 26.136 -155.0421 143.3533 -37.8248 -94.3171 84.5048 50.7654 168.8627 -73.9464 172.8918 -69.0109 48.1799 -71.2123 46.885 164.0758 50.7623 168.8601 -73.9491 172.8886 -69.0137 48.1771 -71.2159 46.8819 164.0727 6.9435 -176.8036 -171.9169 4.3359 178.2607 -1.6272 -2.9041 177.208 6.9398 -176.8097 -171.919 4.3314 178.2648 -1.6225 -2.9015 177.2112 173.3956 -5.5771 -2.975 178.0522 173.394 -5.5798 -2.9786 178.0475 0.0835 -179.7667 179.9723 0.1221 0.084 -179.7665 179.9721 0.1216 0.1062 -179.5755 179.0801 -0.6016 0.1067 -179.5751 179.0817 -0.6001 1.3547 -178.9642 -178.7952 0.8859 1.3532 -178.9658 -178.7964 0.8845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="179">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 20030 LenP2D= 64084.</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= 312 RedAO= T EigKep= 5.09D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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"
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                     <array cmlx:templateRef="junk"
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                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.33597145D-07.</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">0.00124813 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00003727 0.00003727</array>
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                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="344">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 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="344">2.81092 2.81376 2.78941 2.81093 2.81377 2.78941 2.79386 2.64590 1.92441 2.79387 2.64590 1.92441 2.97370 2.94740 2.94881 2.90926 2.94740 2.94881 2.90926 2.09044 2.09044 2.91227 2.09267 2.08274 2.91227 2.09267 2.08274 2.70583 2.66976 2.70583 2.66976 2.09133 2.11016 2.09133 2.11016 2.68966 2.68966 2.66946 2.07225 2.66946 2.07225 2.08826 2.08936 2.11176 2.08936 2.11176 2.08826 2.65894 2.07441 2.65894 2.07441 2.67439 2.06946 2.67439 2.06946 2.07149 2.07149 1.96797 1.96877 1.94970 1.96797 1.96876 1.94970 2.13373 2.08047 2.06606 2.13373 2.08047 2.06606 1.84612 1.92142 1.90413 1.92983 1.95771 1.90389 1.84611 1.92142 1.90413 1.92984 1.95771 1.90389 1.99065 1.91949 1.85065 1.89941 1.87923 1.92327 1.99065 1.91950 1.85065 1.89941 1.87923 1.92327 1.95365 1.89749 1.90552 1.89806 1.93370 1.87333 1.95365 1.89749 1.90552 1.89806 1.93370 1.87333 2.08018 2.13871 2.06318 2.08019 2.13871 2.06318 1.94586 1.88068 1.93564 1.90850 1.92177 1.86916 1.94587 1.88067 1.93564 1.90850 1.92177 1.86916 2.09795 2.09438 2.09079 2.09795 2.09438 2.09079 2.13194 2.08285 2.06837 2.13194 2.08285 2.06837 1.90878 1.91724 1.97802 1.88324 1.88093 1.89305 1.91724 1.97801 1.90878 1.89305 1.88325 1.88094 2.10551 2.08189 2.09577 2.10551 2.08189 2.09577 2.07800 2.10116 2.10400 2.07800 2.10116 2.10400 2.09630 2.08797 2.09890 2.09630 2.08797 2.09890 -1.04500 1.09427 -3.10984 1.18373 -2.96019 -0.88112 -0.95415 -3.04848 1.19411 3.09032 0.99599 -1.04461 2.99945 0.93564 -1.18483 -1.04545 -3.10926 1.05346 -1.04501 1.09425 -3.10985 1.18370 -2.96022 -0.88114 -0.95413 -3.04846 1.19414 3.09036 0.99603 -1.04456 0.93564 -1.18483 2.99945 -3.10926 1.05346 -1.04545 1.54965 -0.60056 -2.68509 -1.67539 2.45758 0.37305 0.03219 -3.09705 -3.02661 0.12734 1.54966 -0.60056 -2.68509 -1.67545 2.45752 0.37299 0.03218 -3.09705 -3.02657 0.12739 3.12035 1.03506 -1.05365 1.03506 -1.05023 -3.13894 -1.05365 -3.13894 1.05554 -1.10573 1.08651 -3.13980 0.97401 -3.11693 -1.06006 3.10344 -0.98750 1.06938 -0.94829 -3.04541 1.19920 -2.98187 1.20420 -0.83439 1.14057 -0.95655 -2.99513 0.53077 -2.66248 2.57028 -0.62297 -1.56875 1.52119 -1.10573 1.08652 -3.13980 0.97401 -3.11693 -1.06006 3.10345 -0.98749 1.06938 -0.94829 -3.04541 1.19919 -2.98188 1.20419 -0.83439 1.14056 -0.95656 -2.99514 0.53078 -2.66247 2.57028 -0.62296 -1.56874 1.52120 0.87736 2.95520 -1.27880 2.97414 -1.23120 0.81798 -1.25409 0.82375 2.87294 0.87735 2.95519 -1.27882 2.97413 -1.23122 0.81797 -1.25410 0.82374 2.87292 0.00259 3.13184 -3.08959 0.03967 -3.11497 0.03411 -0.02455 3.12452 0.00257 3.13183 -3.08961 0.03965 -3.11496 0.03411 -0.02454 3.12453 3.10243 -0.03228 -0.02685 3.12162 3.10242 -0.03229 -0.02686 3.12161 -0.00421 -3.13800 3.12996 -0.00383 -0.00421 -3.13800 3.12996 -0.00383 -0.00248 -3.13947 3.13218 -0.00481 -0.00248 -3.13947 3.13218 -0.00481 0.01801 -3.12821 -3.13140 0.00556 0.01800 -3.12822 -3.13141 0.00556</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000020 0.005433 0.001248</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.006544e-06</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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 13 19 8 14 20 7 15 37 8 16 38 6 7 10 11 8 9 12 27 28 13 29 30 14 31 32 16 17 15 18 33 34 35 36 21 22 23 39 24 40 41 42 43 44 45 46 25 47 26 48 26 49 25 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4873 1.4889 1.4759 1.4873 1.4889 1.4759 1.4786 1.4001 1.0184 1.4786 1.4001 1.0184 1.5737 1.5597 1.5605 1.5393 1.5597 1.5605 1.5393 1.1063 1.1063 1.5411 1.1074 1.1021 1.5411 1.1074 1.1021 1.4319 1.4127 1.4319 1.4127 1.1067 1.1166 1.1067 1.1166 1.4233 1.4233 1.4126 1.0966 1.4126 1.0966 1.1051 1.1056 1.1175 1.1056 1.1175 1.1051 1.407 1.0977 1.407 1.0977 1.4151 1.0951 1.4151 1.0951 1.0962 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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">7 7 13 8 8 14 7 7 15 8 8 16 6 6 6 7 7 10 5 5 5 8 8 9 1 1 1 3 3 5 2 2 2 4 4 6 6 6 6 13 13 29 5 5 5 14 14 31 5 5 16 6 6 15 1 1 1 9 9 33 2 2 2 10 10 35 3 3 12 4 4 11 11 11 23 12 12 24 1 1 1 41 41 42 2 2 2 44 44 45 15 15 25 16 16 26 17 17 26 18 18 25 21 21 24 22 22 23</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 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">13 19 19 14 20 20 15 37 37 16 38 38 7 10 11 10 11 11 8 9 12 9 12 12 3 5 27 5 27 27 4 6 28 6 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 17 17 15 18 18 9 33 34 33 34 34 10 35 36 35 36 36 12 21 21 11 22 22 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 26 49 49 25 50 50 24 51 51 23 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">112.7717 112.8241 111.7254 112.772 112.8235 111.7251 122.2548 119.1955 118.3946 122.2548 119.1955 118.3943 105.7684 110.1195 109.0867 110.5724 112.1596 109.0814 105.7683 110.1193 109.0866 110.5728 112.1597 109.0813 114.0646 110.0072 106.05 108.7881 107.6672 110.1876 114.0645 110.0075 106.0499 108.7881 107.6671 110.1876 111.94 108.7255 109.1921 108.7515 110.7896 107.31 111.9401 108.7254 109.192 108.7515 110.7895 107.31 119.1735 122.5483 118.2145 119.1735 122.5484 118.2145 111.4913 107.7603 110.9149 109.3438 110.1041 107.087 111.4917 107.7601 110.9147 109.3437 110.1042 107.087 120.2094 119.9964 119.7904 120.2094 119.9965 119.7904 122.149 119.3403 118.5094 122.149 119.3403 118.5094 109.3698 109.8499 113.3528 107.8933 107.7582 108.4564 109.8499 113.3523 109.3699 108.4564 107.8934 107.7585 120.6323 119.2894 120.0773 120.6323 119.2894 120.0773 119.0613 120.3879 120.5493 119.0613 120.3879 120.5493 120.1148 119.6301 120.2546 120.1148 119.6301 120.2546</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">13 13 13 19 19 19 7 7 7 19 19 19 7 7 7 13 13 13 14 14 14 20 20 20 8 8 8 20 20 20 8 8 8 14 14 14 15 15 15 37 37 37 7 7 37 37 16 16 16 38 38 38 8 8 38 38 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 10 10 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 8 8 9 9 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 17 17 5 5 16 16 6 6 18 18 6 6 15 15 3 3 12 12 4 4 11 11 11 11 39 39 12 12 40 40 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 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 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 8 8 8 8 8 8 14 14 14 14 14 14 20 20 20 20 20 20 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 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 26 26 26 26 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">3 5 27 3 5 27 9 33 34 9 33 34 41 42 43 41 42 43 4 6 28 4 6 28 10 35 36 10 35 36 44 45 46 44 45 46 1 5 27 1 5 27 12 21 12 21 2 6 28 2 6 28 11 22 11 22 8 9 12 8 9 12 8 9 12 1 3 27 1 3 27 1 3 27 14 31 32 14 31 32 14 31 32 16 17 16 17 16 17 2 4 28 2 4 28 2 4 28 13 29 30 13 29 30 13 29 30 15 18 15 18 15 18 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 4 22 4 22 23 39 23 39 3 21 3 21 24 40 24 40 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 51 24 51 23 52 23 52 22 52 22 52 21 51 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-59.8647 62.6818 -178.1806 67.8856 -169.5678 -50.4303 -54.6531 -174.6475 68.4357 177.0214 57.027 -59.8899 171.7824 53.5422 -67.9566 -59.9199 -178.1601 60.3411 -59.8656 62.6811 -178.1813 67.8839 -169.5694 -50.4318 -54.6517 -174.646 68.4374 177.0237 57.0293 -59.8872 53.5423 -67.9563 171.7826 -178.1604 60.341 -59.9201 88.7753 -34.4354 -153.8363 -95.8264 140.9629 21.562 1.849 -177.4445 -173.5845 7.1219 88.7757 -34.4352 -153.836 -95.83 140.959 21.5582 1.8484 -177.445 -173.5812 7.1255 178.7467 59.2543 -60.4264 59.2545 -60.2379 -179.9185 -60.4264 -179.9188 60.4006 -63.3079 62.301 -179.8829 55.8855 -178.5056 -60.6895 177.8833 -56.5078 61.3083 -54.3034 -174.4674 68.7472 -170.8303 69.0057 -47.7797 65.3808 -54.7832 -171.5687 30.4261 -152.5287 147.2607 -35.6941 -89.8951 87.1501 -63.3078 62.3011 -179.8829 55.8854 -178.5056 -60.6897 177.8835 -56.5076 61.3084 -54.3036 -174.4675 68.747 -170.8304 69.0056 -47.7799 65.3803 -54.7837 -171.5692 30.4265 -152.5281 147.261 -35.6937 -89.8943 87.1511 50.2422 169.2982 -73.308 170.3909 -70.5531 46.8408 -71.8995 47.1565 164.5503 50.2411 169.2971 -73.3091 170.3899 -70.5541 46.8397 -71.9005 47.1555 164.5492 0.1527 179.4475 -177.0209 2.2739 -178.4664 1.9548 -1.3942 179.027 0.1518 179.4469 -177.0219 2.2732 -178.4659 1.9551 -1.3936 179.0274 177.7421 -1.88 -1.5544 178.8235 177.7416 -1.8803 -1.5547 178.8234 -0.2526 -179.8038 179.3295 -0.2216 -0.2528 -179.8041 179.3296 -0.2217 -0.1251 -179.8698 179.4941 -0.2506 -0.1252 -179.8698 179.4937 -0.2509 1.0285 -179.2285 -179.4211 0.3219 1.0283 -179.2286 -179.4211</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.692295"
                                 y3="-2.036599"
                                 z3="1.540691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.692299"
                                 y3="-2.036113"
                                 z3="-1.541351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.709128"
                                 y3="0.443726"
                                 z3="1.522595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.709199"
                                 y3="0.444182"
                                 z3="-1.522193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.316501"
                                 y3="-0.809187"
                                 z3="0.715891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.316422"
                                 y3="-0.808935"
                                 z3="-0.716075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.885483"
                                 y3="-0.792888"
                                 z3="1.716583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.885553"
                                 y3="-0.792294"
                                 z3="-1.716777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.184967"
                                 y3="-2.071113"
                                 z3="-0.911392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.185028"
                                 y3="-2.071445"
                                 z3="0.910748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.202458"
                                 y3="0.411924"
                                 z3="0.900286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.202414"
                                 y3="0.412219"
                                 z3="-0.900028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2742"
                                 y3="-2.184641"
                                 z3="0.165193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.274216"
                                 y3="-2.184677"
                                 z3="-0.165913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.79894"
                                 y3="1.024613"
                                 z3="0.234425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.798988"
                                 y3="1.024732"
                                 z3="-0.233975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.47051"
                                 y3="0.941477"
                                 z3="2.165034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.470507"
                                 y3="0.942171"
                                 z3="-2.164615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.76623"
                                 y3="-2.14662"
                                 z3="2.573612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.766202"
                                 y3="-2.145863"
                                 z3="-2.574328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.56876"
                                 y3="2.198989"
                                 z3="0.081651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.568676"
                                 y3="2.199155"
                                 z3="-0.080807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.257684"
                                 y3="2.086329"
                                 z3="2.31924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.257777"
                                 y3="2.087003"
                                 z3="-2.318429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.792164"
                                 y3="2.718636"
                                 z3="-1.191142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.792006"
                                 y3="2.718389"
                                 z3="1.192166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.504903"
                                 y3="-0.793912"
                                 z3="2.774382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.504974"
                                 y3="-0.79285"
                                 z3="-2.774574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.654825"
                                 y3="-2.055251"
                                 z3="-1.911641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.539304"
                                 y3="-2.975655"
                                 z3="-0.893306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.654935"
                                 y3="-2.05591"
                                 z3="1.910981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.539334"
                                 y3="-2.975961"
                                 z3="0.892412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.740003"
                                 y3="-3.192958"
                                 z3="0.112281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.079335"
                                 y3="-1.44192"
                                 z3="-0.03286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.739951"
                                 y3="-3.193045"
                                 z3="-0.113363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.079403"
                                 y3="-1.442076"
                                 z3="0.032379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.690332"
                                 y3="1.100523"
                                 z3="2.299706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.691847"
                                 y3="1.100793"
                                 z3="-2.299429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.059838"
                                 y3="0.458934"
                                 z3="3.052032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.059781"
                                 y3="0.459962"
                                 z3="-3.051766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.256258"
                                 y3="-3.128285"
                                 z3="2.474276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.314372"
                                 y3="-2.109058"
                                 z3="3.576428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.538097"
                                 y3="-1.363434"
                                 z3="2.510502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.314387"
                                 y3="-2.107627"
                                 z3="-3.577137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.538314"
                                 y3="-1.362961"
                                 z3="-2.510771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.255928"
                                 y3="-3.127739"
                                 z3="-2.475519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.999376"
                                 y3="2.686405"
                                 z3="0.951638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.999227"
                                 y3="2.68693"
                                 z3="-0.950615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.45105"
                                 y3="2.484163"
                                 z3="3.310827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.451177"
                                 y3="2.485159"
                                 z3="-3.309883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.391915"
                                 y3="3.62051"
                                 z3="-1.307473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.391658"
                                 y3="3.620293"
                                 z3="1.308803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2621999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2685150 0.2362454 0.2111349</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-9.95831 -9.93149 -9.93147 -9.91229 -9.91222 -9.90789 -9.90789 -9.90134 -9.90131 -9.89503 -9.89502 -9.89047 -9.89047 -9.89037 -9.89037 -9.88702 -9.88702 -9.88361 -9.88360 -9.88129 -9.88128 -0.87350 -0.85958 -0.81203 -0.80834 -0.76619 -0.76365 -0.74359 -0.70718 -0.67621 -0.66678 -0.65916 -0.65444 -0.64500 -0.62821 -0.59768 -0.58424 -0.56946 -0.55389 -0.54415 -0.54391 -0.52251 -0.51997 -0.49058 -0.48161 -0.46266 -0.45301 -0.44958 -0.44143 -0.42744 -0.42183 -0.41824 -0.41354 -0.40341 -0.39106 -0.38669 -0.38143 -0.37852 -0.37415 -0.37117 -0.36569 -0.35938 -0.35874 -0.35693 -0.34672 -0.34182 -0.33247 -0.32989 -0.32160 -0.31936 -0.31097 -0.30899 -0.30264 -0.30207 -0.29837 -0.29189 -0.29141 -0.27852 -0.26646 -0.25611 -0.25235 -0.24027 -0.21259 -0.20939 -0.17307 -0.16972 -0.15922 -0.15523</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.03366 -0.01789 -0.01009 -0.00847 0.04882 0.06448 0.08698 0.09138 0.09405 0.09733 0.10277 0.10684 0.10764 0.11323 0.11370 0.11751 0.11899 0.12283 0.13679 0.13822 0.14138 0.14426 0.15313 0.15454 0.15476 0.15728 0.15964 0.16404 0.16902 0.16923 0.17652 0.18403 0.18446 0.18912 0.18942 0.19855 0.20096 0.20346 0.21059 0.21449 0.21519 0.22236 0.22461 0.22703 0.23395 0.23899 0.23944 0.24238 0.24807 0.24949 0.25606 0.26226 0.26847 0.27014 0.27454 0.28057 0.28887 0.28918 0.29845 0.30428 0.30539 0.30832 0.31819 0.32574 0.32769 0.32925 0.33736 0.33949 0.34503 0.35269 0.35444 0.35638 0.35837 0.36940 0.37690 0.38085 0.38625 0.38805 0.38954 0.38977 0.39320 0.40078 0.40383 0.41244 0.42262 0.42895 0.43016 0.43238 0.43486 0.43583 0.44732 0.45803 0.46002 0.46538 0.47976 0.48369 0.48728 0.49447 0.50929 0.51397 0.52123 0.53591 0.53683 0.54188 0.56038 0.57417 0.57562 0.58981 0.59535 0.59773 0.61109 0.62739 0.63199 0.63255 0.64460 0.64729 0.65244 0.65681 0.66660 0.66752 0.68517 0.68960 0.69583 0.71033 0.71763 0.74222 0.75995 0.78350 0.79853 0.80057 0.80810 0.81740 0.84969 0.86465 0.88691 0.88795 0.90069 0.90804 0.91977 0.92410 0.93130 0.93802 0.94267 0.94454 0.94839 0.95793 0.97569 0.98261 0.99865 1.01455 1.03158 1.03348 1.03787 1.05078 1.06483 1.06841 1.07520 1.09337 1.10029 1.10910 1.11690 1.13041 1.13359 1.13928 1.15451 1.16623 1.17304 1.17646 1.18219 1.18919 1.20009 1.21753 1.23378 1.24670 1.25491 1.25622 1.27478 1.27754 1.30676 1.31948 1.35418 1.35984 1.42543 1.43451 1.47428 1.51280 1.53601 1.55323 1.57782 1.63429 1.66613 1.69279 1.71796 22.34094 22.42013 22.53657 22.56694 22.57969 22.58633 22.60594 22.61062 22.61352 22.62483 22.63913 22.66828 22.67192 22.70493 22.70633 22.72013 22.74234 22.75692 22.79073 22.81591 22.83534 22.86058 31.57825 31.57942 31.60296 31.60329</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.310711"
                                 y3="-0.789414"
                                 z3="0.722787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.31067"
                                 y3="-0.789174"
                                 z3="-0.722989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.900914"
                                 y3="-0.805989"
                                 z3="1.70488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.900957"
                                 y3="-0.805433"
                                 z3="-1.705084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.19815"
                                 y3="-2.056575"
                                 z3="-0.926019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.198177"
                                 y3="-2.056889"
                                 z3="0.925405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.181771"
                                 y3="0.467826"
                                 z3="0.896508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.18172"
                                 y3="0.468131"
                                 z3="-0.896293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.271213"
                                 y3="-2.19005"
                                 z3="0.172037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.27124"
                                 y3="-2.190024"
                                 z3="-0.172696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.84009"
                                 y3="1.024223"
                                 z3="0.247271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.840138"
                                 y3="1.024296"
                                 z3="-0.246872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.410253"
                                 y3="1.066112"
                                 z3="2.155676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.410187"
                                 y3="1.066844"
                                 z3="-2.15526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.689934"
                                 y3="-2.258928"
                                 z3="2.589036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.689994"
                                 y3="-2.258054"
                                 z3="-2.58971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.658143"
                                 y3="2.17959"
                                 z3="0.099925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.658191"
                                 y3="2.179616"
                                 z3="-0.099144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.236824"
                                 y3="2.201233"
                                 z3="2.309658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.236758"
                                 y3="2.202015"
                                 z3="-2.308867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.853288"
                                 y3="2.763217"
                                 z3="-1.165373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.853344"
                                 y3="2.76282"
                                 z3="1.166347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.543681"
                                 y3="-0.809217"
                                 z3="2.751863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.543726"
                                 y3="-0.808312"
                                 z3="-2.752069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.702183"
                                 y3="-1.983827"
                                 z3="-1.909353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.553216"
                                 y3="-2.949901"
                                 z3="-0.953384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.702212"
                                 y3="-1.984465"
                                 z3="1.908762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.553232"
                                 y3="-2.950217"
                                 z3="0.952482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.744456"
                                 y3="-3.188081"
                                 z3="0.102746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.077105"
                                 y3="-1.433196"
                                 z3="0.015174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.744456"
                                 y3="-3.188092"
                                 z3="-0.103736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.077154"
                                 y3="-1.433245"
                                 z3="-0.01558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.090316"
                                 y3="0.898587"
                                 z3="2.314931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.090321"
                                 y3="0.89937"
                                 z3="-2.314577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.928142"
                                 y3="0.645067"
                                 z3="3.046028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.92807"
                                 y3="0.646097"
                                 z3="-3.04575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.128884"
                                 y3="-3.2685"
                                 z3="2.492592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.211694"
                                 y3="-2.190024"
                                 z3="3.583505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.525711"
                                 y3="-1.518386"
                                 z3="2.546331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.21177"
                                 y3="-2.188801"
                                 z3="-3.584162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.525758"
                                 y3="-1.517515"
                                 z3="-2.546724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.128951"
                                 y3="-3.267655"
                                 z3="-2.493613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.143347"
                                 y3="2.610494"
                                 z3="0.985251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.143393"
                                 y3="2.610814"
                                 z3="-0.984329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.391456"
                                 y3="2.643733"
                                 z3="3.299337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.391384"
                                 y3="2.644847"
                                 z3="-3.298399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.488387"
                                 y3="3.651606"
                                 z3="-1.260292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.488441"
                                 y3="3.651178"
                                 z3="1.261559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2621999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2635541 0.2359048 0.2070367</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= 302 302 303 303 303 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 20004 LenP2D= 63916.</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= 312 RedAO= T EigKep= 5.18D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 301 302 302 302 302 MxSgAt= 52 MxSgA2= 52.</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">-1071.08910515724</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.22382310539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134717948151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.46398121332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240158107928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.46154215181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002439061504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.47871453591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017172384095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48024045033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001525914419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48030406236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063612037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48031819576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014133396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48162067748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001302481726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163061049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009933004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48162832081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002289682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163141641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003095605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163146431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163146709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163146732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163146732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.48163146729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1071.48163147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066389244208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.626241907052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.920777455313e+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=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.66156647e-04 1.22982199e-01 -8.33086526e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">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 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">0.008612611 0.003865254 0.004532997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008609245 0.003856435 -0.004536600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013662382 -0.004494545 -0.003563458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013655066 -0.004519040 0.003562024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006025712 -0.002683909 0.004054814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006026028 -0.002675763 -0.004062672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294877 -0.004274358 0.001063426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003297052 -0.004262760 -0.001055685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003888284 -0.014825128 -0.000693161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003889788 -0.014824849 0.000693103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172512 -0.001607211 -0.009424587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004176805 -0.001617278 0.009413229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272837 -0.003404948 0.003097823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001273374 -0.003404107 -0.003101033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003531415 -0.002453214 0.011128033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003525869 -0.002449005 -0.011115741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000808826 0.000234041 0.005659705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806568 0.000233746 -0.005653070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010300518 -0.006950884 -0.002957817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010304668 -0.006960740 0.002959402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896160 -0.001280884 0.000869680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900081 -0.001289372 -0.000866588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001358299 0.001212974 0.011267131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357619 0.001216235 -0.011266252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004972262 0.010497869 0.000772230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004975750 0.010500419 -0.000766992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006208979 -0.000579718 -0.010260917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006208899 -0.000587486 0.010260094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443503 0.002045635 -0.000820880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481825 0.004908896 -0.000570443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001443387 0.002044496 0.000820508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481957 0.004908470 0.000571896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162342 0.003028100 0.000404986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001043014 0.001739490 0.002271849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001161586 0.003028759 -0.000404318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001043687 0.001741395 -0.002272596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003046456 0.003047749 0.003568397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003041173 0.003065480 -0.003576804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629894 -0.001258612 0.003552248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001629534 -0.001256829 -0.003553505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122500 -0.001967578 -0.001118417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001987359 0.000832030 0.003004959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003653949 0.006157633 -0.002741371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988819 0.000834300 -0.003003652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003660745 0.006159596 0.002743777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124195 -0.001963629 0.001116097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011238 0.001820522 0.006204750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003013160 0.001826814 -0.006209519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393917 0.002424612 0.006072914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394016 0.002425876 -0.006071093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572221 0.003968090 -0.000408244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002570658 0.003966937 0.000409341</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014825128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004857427</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">-1071.49098465352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100709851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022444989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100579169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001306812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100764733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001855636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100768242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100768710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100768837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100768853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49100768851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1071.49100769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.065935779498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.602580381463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.909272773755e+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=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</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="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-13.998545 -13.998543 -13.984360 -13.984359 -9.958291 -9.958279 -9.932644 -9.932641 -9.914030 -9.913970 -9.909056 -9.909054 -9.909005 -9.909003 -9.893653 -9.893650 -9.890334 -9.890333 -9.888863 -9.888862 -9.886465 -9.886465 -9.881794 -9.881786 -9.881757 -9.881757 -0.876319 -0.864397 -0.815792 -0.812455 -0.756358 -0.756108 -0.738160 -0.701780 -0.673687 -0.659888 -0.656413 -0.655144 -0.640864 -0.628134 -0.599984 -0.584530 -0.566935 -0.555901 -0.542208 -0.540947 -0.520164 -0.518629 -0.492535 -0.478669 -0.460664 -0.450629 -0.449059 -0.444166 -0.431460 -0.422883 -0.418548 -0.412270 -0.402435 -0.392582 -0.386679 -0.376211 -0.375366 -0.371675 -0.366684 -0.363393 -0.361208 -0.359201 -0.355694 -0.347713 -0.340274 -0.333931 -0.333702 -0.322873 -0.314289 -0.310769 -0.308640 -0.304195 -0.301781 -0.297718 -0.292526 -0.288945 -0.274147 -0.264249 -0.252259 -0.252123 -0.243541 -0.206147 -0.202760 -0.174241 -0.170504 -0.152127 -0.150550 -0.029387 -0.014378 -0.006514 -0.002186 0.047662 0.058770 0.086265 0.089326 0.098267 0.099342 0.103538 0.108559 0.109053 0.111164 0.112003 0.113700 0.114966 0.124308 0.135947 0.137973 0.140874 0.144585 0.148963 0.151214 0.153930 0.159811 0.162048 0.164993 0.166262 0.169613 0.172055 0.179831 0.182839 0.189852 0.192142 0.192163 0.199378 0.204065 0.207823 0.210459 0.215118 0.221495 0.224690 0.230333 0.231851 0.234284 0.237694 0.245303 0.248122 0.253030 0.253733 0.261281 0.262921 0.274087 0.275309 0.282393 0.289233 0.290644 0.298824 0.303872 0.304249 0.308661 0.317405 0.323644 0.325184 0.331256 0.334486 0.339634 0.342067 0.353597 0.357483 0.362516 0.362586 0.369831 0.377425 0.383001 0.385457 0.386149 0.386596 0.388429 0.390920 0.397748 0.400210 0.410372 0.421487 0.423255 0.427546 0.432800 0.433439 0.434094 0.437921 0.448962 0.459327 0.461060 0.475766 0.477359 0.482719 0.498701 0.506709 0.510381 0.518123 0.534207 0.537487 0.540872 0.561800 0.573972 0.574727 0.582740 0.597322 0.600824 0.612401 0.620041 0.633123 0.636329 0.638160 0.642618 0.647655 0.656109 0.656916 0.675018 0.678612 0.692154 0.708992 0.713365 0.715448 0.726930 0.741400 0.780488 0.789823 0.798691 0.815798 0.826659 0.846585 0.854228 0.880013 0.883692 0.901920 0.905091 0.919629 0.930083 0.931855 0.935659 0.943188 0.947274 0.955899 0.966331 0.969145 0.977634 1.004097 1.012972 1.020216 1.026352 1.038702 1.044238 1.052268 1.055254 1.082332 1.083520 1.105716 1.107827 1.118705 1.123543 1.123689 1.156193 1.164810 1.169821 1.174548 1.179251 1.188802 1.206649 1.223626 1.229708 1.242821 1.243272 1.258300 1.265320 1.272015 1.279608 1.316454 1.321855 1.373537 1.375894 1.425991 1.432442 1.478562 1.509631 1.549056 1.550234 1.575160 1.619639 1.657822 1.682089 1.710814 22.341689 22.425755 22.537525 22.563229 22.580360 22.584940 22.604948 22.609453 22.611983 22.619522 22.640643 22.664648 22.667360 22.699602 22.704859 22.718801 22.738753 22.753151 22.784043 22.807897 22.822424 22.853619 31.579947 31.581800 31.600770 31.603013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">22.045040 22.045214 22.047943 22.048150 15.958107 15.959489 15.954493 15.954772 15.957054 15.955425 15.957031 15.957052 15.957793 15.958028 15.953069 15.953396 15.955894 15.956038 15.954225 15.954359 15.954420 15.954435 15.955087 15.955973 15.955701 15.955754 1.624265 1.734477 1.809721 1.851553 1.562932 1.511351 1.503627 1.473156 1.503500 1.617880 1.621050 1.548455 1.612371 1.579959 1.561155 1.530244 1.326221 1.479761 1.458646 1.476385 1.450259 1.562029 1.592699 1.192207 1.297754 1.233957 1.281359 1.480793 1.030164 1.198775 1.433870 1.182951 1.163980 1.293351 1.252097 1.269441 1.422325 1.220653 1.265629 1.188882 1.206091 1.260256 1.362506 1.208432 1.242861 1.261449 1.165138 1.269542 1.126578 1.297146 1.373866 1.325556 1.273730 1.283352 1.385565 1.278436 1.384051 1.445704 1.491356 1.352631 1.381494 1.190103 1.208663 1.670624 1.628720 1.664085 1.616130 1.346519 1.452754 1.527840 1.590643 1.149994 1.209895 1.347960 1.282000 1.516467 1.395116 1.319907 1.424927 1.428781 1.452459 1.473679 1.287623 1.305195 1.394253 1.193796 1.300199 1.207940 1.194490 1.298396 1.188508 1.319387 1.454032 1.533475 1.118321 1.340797 1.384099 1.268772 1.440348 1.704406 1.427507 1.347436 1.547696 1.399240 1.378100 1.380547 1.643708 1.484096 1.615510 1.451198 1.530472 1.554512 1.495287 1.463825 1.467331 1.462045 1.287249 1.537786 1.441383 1.339556 1.350038 1.873316 1.617029 1.688211 1.480898 1.707508 1.536050 1.477317 1.608137 1.756269 1.398350 1.672571 2.101775 1.468064 1.738133 1.741678 1.671028 2.186384 1.878156 2.137341 2.193179 1.710123 1.678209 1.954682 1.955439 1.711220 1.796205 1.742184 1.813714 2.022047 2.134497 2.399935 1.832871 1.725835 2.085258 2.043829 1.762332 2.190235 2.355720 2.188975 2.174562 2.148064 2.010181 2.256510 2.122603 2.332290 2.167980 1.983290 2.102190 2.272118 2.099436 1.986676 2.106319 2.377749 1.857413 1.840030 2.097882 2.194188 2.309140 2.110238 2.078059 2.982484 2.697024 2.171351 2.486487 2.503994 2.115951 1.958697 2.174736 2.657909 2.573366 2.493449 2.368619 2.432098 2.549590 2.406482 2.208699 2.596976 2.392277 2.772393 2.746837 2.706038 2.962489 2.691490 2.787061 2.694743 2.957333 2.589238 2.614824 2.734419 2.842365 2.827104 2.891065 2.934908 2.828366 2.902347 2.924383 2.941692 2.724086 2.778977 2.710084 2.872643 2.872762 2.764059 3.010163 2.760976 2.792650 2.758478 2.767120 2.850760 2.863353 2.585998 2.647119 2.728457 2.764208 2.764084 2.747274 2.731579 2.767815 2.788071 2.856603 2.890090 2.669438 2.799914 2.875142 3.035978 2.881851 2.994824 2.864404 3.171258 3.248946 3.248755 2.991794 3.427886 3.764565 3.290925 4.070420 4.032592 3.987766 4.149490 57.408874 57.407277 57.400481 57.392261 57.401755 57.409018 57.405514 57.406890 57.403342 57.403397 57.408930 57.382959 57.395409 57.398110 57.401138 57.402796 57.394067 57.403504 57.410971 57.390219 57.389514 57.409172 80.073549 80.074448 80.069667 80.068789</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.065935779498D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10067.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T08:58:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|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</array>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        x3="-0.92814243"
                        y3="0.64506667"
                        z3="3.04602785"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.92807049"
                        y3="0.64609731"
                        z3="-3.04574967"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.12888403"
                        y3="-3.26849955"
                        z3="2.49259152"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.21169406"
                        y3="-2.19002373"
                        z3="3.5835053"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.52571056"
                        y3="-1.51838607"
                        z3="2.5463311"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.21176996"
                        y3="-2.18880106"
                        z3="-3.5841624"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.5257579"
                        y3="-1.51751506"
                        z3="-2.54672388"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.12895128"
                        y3="-3.26765487"
                        z3="-2.49361343"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.14334748"
                        y3="2.6104941"
                        z3="0.98525062"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.14339304"
                        y3="2.61081412"
                        z3="-0.98432853"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.39145582"
                        y3="2.64373335"
                        z3="3.29933733"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.39138356"
                        y3="2.64484746"
                        z3="-3.29839932"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.48838666"
                        y3="3.6516061"
                        z3="-1.26029179"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.48844087"
                        y3="3.65117815"
                        z3="1.26155886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26N4)]</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>
                  <atom elementType="N"
                        id="a1"
                        x3="1.67893"
                        y3="-2.0617"
                        z3="1.53199"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.67897"
                        y3="-2.0612"
                        z3="-1.53262"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.69299"
                        y3="0.42643"
                        z3="1.5048"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.69304"
                        y3="0.42692"
                        z3="-1.50459"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.31071"
                        y3="-0.78941"
                        z3="0.72279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.31067"
                        y3="-0.78917"
                        z3="-0.72299"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90091"
                        y3="-0.80599"
                        z3="1.70488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90096"
                        y3="-0.80543"
                        z3="-1.70508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.19815"
                        y3="-2.05658"
                        z3="-0.92602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.19818"
                        y3="-2.05689"
                        z3="0.92541"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.18177"
                        y3="0.46783"
                        z3="0.89651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18172"
                        y3="0.46813"
                        z3="-0.89629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27121"
                        y3="-2.19005"
                        z3="0.17204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.27124"
                        y3="-2.19002"
                        z3="-0.1727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.84009"
                        y3="1.02422"
                        z3="0.24727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.84014"
                        y3="1.0243"
                        z3="-0.24687"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.41025"
                        y3="1.06611"
                        z3="2.15568"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.41019"
                        y3="1.06684"
                        z3="-2.15526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.68993"
                        y3="-2.25893"
                        z3="2.58904"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.68999"
                        y3="-2.25805"
                        z3="-2.58971"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.65814"
                        y3="2.17959"
                        z3="0.09993"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.65819"
                        y3="2.17962"
                        z3="-0.09914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.23682"
                        y3="2.20123"
                        z3="2.30966"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.23676"
                        y3="2.20202"
                        z3="-2.30887"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.85329"
                        y3="2.76322"
                        z3="-1.16537"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.85334"
                        y3="2.76282"
                        z3="1.16635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.54368"
                        y3="-0.80922"
                        z3="2.75186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.54373"
                        y3="-0.80831"
                        z3="-2.75207"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.70218"
                        y3="-1.98383"
                        z3="-1.90935"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.55322"
                        y3="-2.9499"
                        z3="-0.95338"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.70221"
                        y3="-1.98447"
                        z3="1.90876"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.55323"
                        y3="-2.95022"
                        z3="0.95248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.74446"
                        y3="-3.18808"
                        z3="0.10275"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0771"
                        y3="-1.4332"
                        z3="0.01517"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.74446"
                        y3="-3.18809"
                        z3="-0.10374"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.07715"
                        y3="-1.43325"
                        z3="-0.01558"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.09032"
                        y3="0.89859"
                        z3="2.31493"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.09032"
                        y3="0.89937"
                        z3="-2.31458"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.92814"
                        y3="0.64507"
                        z3="3.04603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.92807"
                        y3="0.6461"
                        z3="-3.04575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.12888"
                        y3="-3.2685"
                        z3="2.49259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.21169"
                        y3="-2.19002"
                        z3="3.58351"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.52571"
                        y3="-1.51839"
                        z3="2.54633"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.21177"
                        y3="-2.1888"
                        z3="-3.58416"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.52576"
                        y3="-1.51752"
                        z3="-2.54672"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.12895"
                        y3="-3.26765"
                        z3="-2.49361"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.14335"
                        y3="2.61049"
                        z3="0.98525"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.14339"
                        y3="2.61081"
                        z3="-0.98433"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.39146"
                        y3="2.64373"
                        z3="3.29934"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.39138"
                        y3="2.64485"
                        z3="-3.2984"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.48839"
                        y3="3.65161"
                        z3="-1.26029"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.48844"
                        y3="3.65118"
                        z3="1.26156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C22H26N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</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/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/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-14701.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=000264115-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">000264115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 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="52">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 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="52">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 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="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001035 0.000215 0.041120 0.014376</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.960425e-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">2555.8807997733</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H26N4</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="1.929761"
                                 y3="-1.967733"
                                 z3="1.201173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.929755"
                                 y3="-1.967723"
                                 z3="-1.201213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.938562"
                                 y3="0.520388"
                                 z3="1.171489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.938565"
                                 y3="0.520398"
                                 z3="-1.17148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.173953"
                                 y3="-0.69558"
                                 z3="0.767347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.173958"
                                 y3="-0.695565"
                                 z3="-0.767365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.196159"
                                 y3="-0.7120"
                                 z3="1.512559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.196155"
                                 y3="-0.71198"
                                 z3="-1.512574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.009712"
                                 y3="-1.962997"
                                 z3="-1.12831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.009691"
                                 y3="-1.963025"
                                 z3="1.128273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.998894"
                                 y3="0.561686"
                                 z3="1.096486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.99889"
                                 y3="0.561714"
                                 z3="-1.096478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.264681"
                                 y3="-2.096298"
                                 z3="-0.243838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.26466"
                                 y3="-2.096333"
                                 z3="0.243798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.85435"
                                 y3="1.117986"
                                 z3="-0.0919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.854351"
                                 y3="1.117976"
                                 z3="0.091917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.994441"
                                 y3="1.160168"
                                 z3="2.376116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.994423"
                                 y3="1.16023"
                                 z3="-2.376091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.116246"
                                 y3="-2.164797"
                                 z3="2.056619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.116257"
                                 y3="-2.164742"
                                 z3="-2.056646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.631896"
                                 y3="2.273331"
                                 z3="-0.385828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.631897"
                                 y3="2.273318"
                                 z3="0.385867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.779224"
                                 y3="2.295312"
                                 z3="2.677768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.779206"
                                 y3="2.295379"
                                 z3="-2.677723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.593513"
                                 y3="2.856761"
                                 z3="-1.665601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.593521"
                                 y3="2.856719"
                                 z3="1.665651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.035416"
                                 y3="-0.715064"
                                 z3="2.607069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.035414"
                                 y3="-0.715022"
                                 z3="-2.607084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.326384"
                                 y3="-1.890402"
                                 z3="-2.186958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.370593"
                                 y3="-2.856328"
                                 z3="-1.037719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.326366"
                                 y3="-1.890448"
                                 z3="2.186922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.370561"
                                 y3="-2.856348"
                                 z3="1.037671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.717443"
                                 y3="-3.094339"
                                 z3="-0.397937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.028549"
                                 y3="-1.339467"
                                 z3="-0.54485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.717396"
                                 y3="-3.094391"
                                 z3="0.397873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.02855"
                                 y3="-1.339531"
                                 z3="0.544831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.476665"
                                 y3="0.992674"
                                 z3="1.895721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.476624"
                                 y3="0.992726"
                                 z3="-1.895717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.358346"
                                 y3="0.739263"
                                 z3="3.163934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.358322"
                                 y3="0.739343"
                                 z3="-3.163915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.530347"
                                 y3="-3.174384"
                                 z3="1.882062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.826957"
                                 y3="-2.095739"
                                 z3="3.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.930275"
                                 y3="-1.424261"
                                 z3="1.862422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.826985"
                                 y3="-2.095644"
                                 z3="-3.121529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.930266"
                                 y3="-1.424198"
                                 z3="-1.862403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.530367"
                                 y3="-3.174329"
                                 z3="-1.882119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.270093"
                                 y3="2.704374"
                                 z3="0.396354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.270092"
                                 y3="2.704376"
                                 z3="-0.39631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.751191"
                                 y3="2.737967"
                                 z3="3.678993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.751167"
                                 y3="2.738056"
                                 z3="-3.678939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.200708"
                                 y3="3.745136"
                                 z3="-1.874644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.200715"
                                 y3="3.745091"
                                 z3="1.874709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2621999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2635541 0.2359048 0.2070367</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= 21736 NPrTT= 110370 LenC2= 20004 LenP2D= 63916.</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= 312 RedAO= T EigKep= 5.18D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 301 302 302 303 303 MxSgAt= 52 MxSgA2= 52.</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">-1071.10788935757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.23806609996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130176742389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.47306428253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234998182572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.47150101428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001563268248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49052801137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019026997086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49137676656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848755189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49145304403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076277476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49146877426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015730222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49085321312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000615561139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086359830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010385187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086168382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001914484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086417038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002486563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086420502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086420630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086420687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086420683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.49086420698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</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">-1071.49086421</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.065936623250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.602581878653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.909273591423e+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=      314950 IEndB=      314950 NGot=   939524096 MDV=   939323443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323443 LenY=   939225658</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523260 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 840000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.27D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 9.16D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.29D-01 5.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.66D-04 7.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.43D-08 1.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.00D-12 1.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.17D-15 5.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 718 with 159 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 248.97 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">234.116 0.000 255.548 7.047 0.000 257.245</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">381.093 -0.001 459.630 44.767 -0.002 550.764</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">PT14952.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T10:00:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-13.99853 -13.99853 -13.98435 -13.98435 -9.95828 -9.95827 -9.93265 -9.93264 -9.91401 -9.91395 -9.90906 -9.90906 -9.90899 -9.90899 -9.89365 -9.89365 -9.89033 -9.89032 -9.88886 -9.88886 -9.88646 -9.88646 -9.88178 -9.88177 -9.88174 -9.88174 -0.87631 -0.86439 -0.81579 -0.81245 -0.75635 -0.75610 -0.73816 -0.70177 -0.67368 -0.65989 -0.65641 -0.65514 -0.64086 -0.62813 -0.59998 -0.58452 -0.56693 -0.55589 -0.54220 -0.54095 -0.52016 -0.51863 -0.49253 -0.47867 -0.46066 -0.45062 -0.44904 -0.44416 -0.43146 -0.42287 -0.41854 -0.41227 -0.40243 -0.39258 -0.38668 -0.37621 -0.37536 -0.37167 -0.36668 -0.36340 -0.36120 -0.35920 -0.35569 -0.34771 -0.34027 -0.33393 -0.33370 -0.32286 -0.31428 -0.31077 -0.30864 -0.30419 -0.30178 -0.29772 -0.29253 -0.28894 -0.27414 -0.26424 -0.25225 -0.25212 -0.24354 -0.20615 -0.20277 -0.17424 -0.17050 -0.15212 -0.15054</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.02939 -0.01437 -0.00651 -0.00219 0.04765 0.05877 0.08628 0.08934 0.09827 0.09935 0.10355 0.10856 0.10905 0.11117 0.11201 0.11370 0.11497 0.12432 0.13595 0.13798 0.14086 0.14458 0.14893 0.15122 0.15393 0.15981 0.16206 0.16498 0.16628 0.16960 0.17201 0.17983 0.18283 0.18984 0.19213 0.19217 0.19938 0.20406 0.20784 0.21044 0.21512 0.22149 0.22469 0.23032 0.23185 0.23430 0.23771 0.24530 0.24812 0.25300 0.25373 0.26128 0.26292 0.27405 0.27531 0.28240 0.28924 0.29063 0.29882 0.30386 0.30421 0.30865 0.31742 0.32367 0.32519 0.33126 0.33453 0.33966 0.34207 0.35359 0.35747 0.36252 0.36258 0.36986 0.37745 0.38301 0.38545 0.38616 0.38660 0.38843 0.39092 0.39774 0.40024 0.41038 0.42149 0.42325 0.42758 0.43282 0.43350 0.43414 0.43791 0.44897 0.45931 0.46104 0.47580 0.47735 0.48272 0.49870 0.50672 0.51039 0.51811 0.53424 0.53746 0.54088 0.56181 0.57395 0.57474 0.58273 0.59733 0.60083 0.61239 0.62005 0.63315 0.63631 0.63814 0.64260 0.64768 0.65610 0.65690 0.67505 0.67851 0.69213 0.70900 0.71338 0.71546 0.72696 0.74141 0.78052 0.78988 0.79874 0.81582 0.82669 0.84660 0.85425 0.88000 0.88370 0.90194 0.90510 0.91962 0.93009 0.93190 0.93569 0.94320 0.94729 0.95593 0.96634 0.96917 0.97767 1.00411 1.01299 1.02022 1.02636 1.03880 1.04425 1.05227 1.05529 1.08237 1.08351 1.10572 1.10785 1.11872 1.12355 1.12372 1.15622 1.16484 1.16984 1.17459 1.17923 1.18879 1.20666 1.22364 1.22971 1.24280 1.24325 1.25831 1.26532 1.27201 1.27966 1.31644 1.32188 1.37351 1.37589 1.42601 1.43244 1.47857 1.50964 1.54904 1.55021 1.57514 1.61965 1.65783 1.68208 1.71077 22.34170 22.42576 22.53754 22.56323 22.58036 22.58495 22.60496 22.60946 22.61199 22.61953 22.64065 22.66466 22.66737 22.69961 22.70486 22.71881 22.73877 22.75316 22.78406 22.80790 22.82243 22.85364 31.57996 31.58181 31.60078 31.60303</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">-0.028526 -0.028526 -0.403497 -0.403496 0.175207 0.175208 -0.377210 -0.377213 -0.477787 -0.477788 0.363854 0.363849 -0.449203 -0.449202 0.292034 0.292029 -0.397113 -0.397114 -0.642637 -0.642635 -0.454136 -0.454133 -0.307425 -0.307425 -0.220188 -0.220189 0.251800 0.251800 0.201387 0.254500 0.201387 0.254500 0.215602 0.217111 0.215602 0.217108 0.277427 0.277428 0.212875 0.212876 0.229971 0.216886 0.197701 0.216886 0.197704 0.229970 0.214994 0.214994 0.218137 0.218137 0.218240 0.218240</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.028526 -0.028526 -0.126070 -0.126069 0.175207 0.175208 -0.125410 -0.125413 -0.021900 -0.021901 0.363854 0.363849 -0.016491 -0.016492 0.292034 0.292029 -0.184238 -0.184238 0.001922 0.001925 -0.239142 -0.239140 -0.089288 -0.089288 -0.001949 -0.001949</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">3.63414829e-05 -2.95063059e-01 3.66031069e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34115507e+02 -1.41251124e-04 2.55548045e+02 7.04702318e+00 -4.69945360e-04 2.57244579e+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">-18.1456 -10.7635 -0.0004 0.0008 0.0010 6.2453 49.1517 73.5300 91.2160</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">49.1160 73.5273 91.2030 113.6273 115.7190 131.7855 133.8822 180.8671 188.5802 218.3470 231.6021 258.1593 258.7295 273.7097 276.9378 299.3314 300.6405 313.4689 315.7141 329.5139 342.4636 344.1921 347.4922 360.6686 412.4853 415.1256 447.8313 464.6999 487.5915 508.7884 519.7859 537.3344 559.1499 563.2717 567.0069 575.6515 595.7680 623.8232 646.2432 656.1869 706.0710 739.0829 740.0101 742.7958 743.2467 762.7121 774.0664 777.9444 779.0655 819.2241 835.5660 838.7360 849.8150 880.8167 918.4809 918.8064 945.2872 950.9448 958.3516 958.9878 960.4021 966.9486 999.2980 1004.4169 1036.8899 1038.0466 1046.2650 1053.8225 1061.3200 1062.0009 1068.7488 1081.4317 1105.8129 1106.3955 1113.9232 1124.6576 1127.6757 1128.5088 1150.8208 1159.0990 1170.9201 1171.5316 1176.2139 1186.2228 1198.7430 1209.4978 1228.8264 1237.7867 1258.0738 1258.3627 1265.3766 1275.3780 1277.5794 1280.8327 1301.1439 1313.5757 1315.4280 1333.9224 1351.1618 1356.3713 1367.9326 1368.7956 1383.9335 1385.2669 1421.5099 1422.5644 1429.1288 1430.2280 1454.8745 1460.3979 1460.5341 1477.6578 1477.7706 1481.3331 1483.1200 1484.0984 1493.0497 1493.3672 1496.0728 1496.4467 1587.9585 1588.0520 1615.6115 1618.9906 2877.8337 2878.0321 2891.3688 2892.3185 2995.6137 2996.6127 3009.7785 3010.2115 3014.0112 3014.0762 3016.3150 3017.6100 3069.4122 3069.4409 3073.2837 3079.2959 3107.8509 3107.9946 3117.4272 3117.5989 3134.7486 3134.8106 3158.5153 3158.7572 3572.3033 3572.4854</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">5.1740 3.5550 4.2646 3.6663 3.8132 2.9502 3.5427 2.4293 3.6964 1.2469 1.3637 2.2786 3.1155 2.5064 3.1172 1.5527 3.2833 2.2276 3.5165 1.3855 2.7312 3.0091 2.7100 2.8894 4.0748 3.7287 4.1326 3.2329 3.2835 3.6909 3.2673 3.5252 3.6585 3.9197 5.9452 5.1981 3.1656 5.3542 4.1982 5.4376 4.1317 1.9437 3.3031 1.4024 2.0168 3.7877 3.3760 2.7497 2.5752 3.8074 1.5067 1.5793 3.1319 2.5291 1.4194 1.4034 3.0238 2.0313 1.4886 1.3007 2.1199 3.1841 3.8262 4.0877 2.4661 2.2895 2.1506 1.9171 2.0331 2.5841 2.6743 2.8396 2.6385 1.6552 1.6932 2.5351 1.7836 2.3271 1.6877 1.6414 1.0707 1.1119 2.1082 2.1022 2.0987 2.2532 2.0783 1.5629 1.5373 1.6767 1.6399 1.7616 1.8628 1.7953 1.5844 1.6019 1.3767 1.5636 1.3598 1.3204 1.3826 1.4253 3.9874 3.7780 1.8781 2.0083 1.1833 1.2226 1.0880 1.0510 1.0519 1.4739 1.3488 1.3576 1.3586 1.2518 1.0932 1.1009 2.8533 2.3992 6.0558 6.0566 6.4446 6.4926 1.0543 1.0547 1.0689 1.0685 1.0658 1.0667 1.0850 1.0842 1.0767 1.0764 1.0890 1.0875 1.1006 1.1006 1.0977 1.0962 1.0865 1.0866 1.0869 1.0869 1.0927 1.0927 1.1001 1.1001 1.0776 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0074 0.0113 0.0209 0.0279 0.0301 0.0302 0.0374 0.0468 0.0775 0.0350 0.0431 0.0895 0.1229 0.1106 0.1409 0.0820 0.1748 0.1290 0.2065 0.0886 0.1887 0.2100 0.1928 0.2215 0.4085 0.3786 0.4883 0.4113 0.4599 0.5629 0.5201 0.5997 0.6739 0.7327 1.1261 1.0149 0.6620 1.2276 1.0330 1.3795 1.2136 0.6256 1.0657 0.4559 0.6564 1.2982 1.1918 0.9805 0.9209 1.5055 0.6198 0.6546 1.3326 1.1561 0.7055 0.6980 1.5919 1.0823 0.8055 0.7048 1.1520 1.7541 2.2512 2.4297 1.5622 1.4535 1.3870 1.2544 1.3493 1.7172 1.7997 1.9566 1.9009 1.1937 1.2379 1.8892 1.3363 1.7461 1.3169 1.2993 0.8649 0.8991 1.7185 1.7428 1.7768 1.9421 1.8490 1.4108 1.4335 1.5643 1.5471 1.6883 1.7914 1.7353 1.5804 1.6286 1.4035 1.6392 1.4627 1.4313 1.5244 1.5734 4.4996 4.2715 2.2360 2.3946 1.4239 1.4735 1.3569 1.3207 1.3220 1.8962 1.7354 1.7552 1.7607 1.6245 1.4358 1.4466 3.7627 3.1655 8.9970 8.9993 9.9111 10.0267 5.1447 5.1472 5.2651 5.2667 5.6351 5.6436 5.7909 5.7883 5.7630 5.7616 5.8377 5.8344 6.1093 6.1092 6.1087 6.1239 6.1832 6.1840 6.2236 6.2242 6.3262 6.3266 6.4663 6.4672 8.1026 8.1034</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.1015 1.9967 0.9228 1.5016 0.1953 3.4168 1.4845 0.0000 0.6746 3.1723 4.1119 2.1916 1.9386 0.0883 6.2575 57.8090 20.5387 50.6270 4.1401 25.5219 3.4683 4.2396 16.9510 14.8590 0.0018 0.6265 6.2654 0.9805 19.2947 4.0796 1.5453 0.2556 4.8938 0.2324 0.3258 7.2425 20.4941 9.6228 10.6757 1.8622 1.8888 44.0209 0.0331 41.8493 69.2891 29.4929 2.3511 3.1317 0.6973 2.9174 2.3064 4.5696 11.4591 11.1649 0.0152 0.7734 10.1102 4.6315 0.9241 0.2783 0.9162 31.2144 32.4746 138.5106 44.8000 23.3613 5.4828 0.7967 17.5384 25.8927 12.8983 9.9204 14.5862 0.1643 14.5480 0.0024 14.3139 3.9458 0.2421 58.4216 0.3887 0.6669 35.7072 2.2614 5.2623 23.0575 10.0636 5.3554 8.1284 8.2314 40.3372 3.5154 42.2845 7.6858 6.4933 24.4073 13.9482 0.6052 16.9403 5.1040 7.4526 6.2799 16.2449 22.8258 5.4059 0.2112 2.8886 12.0396 4.4882 29.3022 22.5859 32.8525 23.3399 5.5173 57.2598 2.4076 22.1873 9.5367 105.0335 68.0736 11.2145 0.1495 42.9272 88.2550 170.7949 0.1447 199.8589 5.0862 25.2772 0.8209 13.2390 65.2463 30.6984 68.6298 18.3644 97.8830 26.4722 38.3114 14.5369 28.4984 0.0567 26.2919 4.8136 5.7095 18.1401 49.4839 42.5463 28.3164 38.0574 0.0741</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">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 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>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.26355 0.23590 0.20704</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1153199.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="150">70.67 105.79 131.22 163.48 166.49 189.61 192.63 260.23 271.32 314.15 333.22 371.43 372.25 393.81 398.45 430.67 432.55 451.01 454.24 474.10 492.73 495.22 499.96 518.92 593.47 597.27 644.33 668.60 701.53 732.03 747.85 773.10 804.49 810.42 815.80 828.23 857.18 897.54 929.80 944.11 1015.88 1063.37 1064.71 1068.72 1069.36 1097.37 1113.71 1119.29 1120.90 1178.68 1202.19 1206.75 1222.69 1267.30 1321.49 1321.96 1360.06 1368.20 1378.85 1379.77 1381.80 1391.22 1437.77 1445.13 1491.85 1493.52 1505.34 1516.21 1527.00 1527.98 1537.69 1555.94 1591.02 1591.85 1602.69 1618.13 1622.47 1623.67 1655.77 1667.68 1684.69 1685.57 1692.31 1706.71 1724.72 1740.20 1768.00 1780.90 1810.09 1810.50 1820.59 1834.98 1838.15 1842.83 1872.05 1889.94 1892.61 1919.21 1944.02 1951.51 1968.15 1969.39 1991.17 1993.09 2045.23 2046.75 2056.19 2057.78 2093.24 2101.18 2101.38 2126.02 2126.18 2131.31 2133.88 2135.28 2148.16 2148.62 2152.51 2153.05 2284.72 2284.85 2324.50 2329.36 4140.56 4140.84 4160.03 4161.40 4310.01 4311.45 4330.39 4331.02 4336.48 4336.58 4339.80 4341.66 4416.19 4416.24 4421.76 4430.41 4471.50 4471.71 4485.28 4485.52 4510.20 4510.29 4544.39 4544.74 5139.74 5140.00</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.439230</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.460451</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.461395</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.392600</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1071.051634</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1071.030414</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1071.029469</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1071.098264</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">91.023</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">144.792</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.420</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.478</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">287.160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">85.061</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">66.893</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.057</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.634</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.206</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.171</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.319</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.242</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.973</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.866</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.674</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.670</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.553</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.421</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.413</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.344</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.332</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.262</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.591</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.201</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.587</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.193</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.580</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.178</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.553</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.119</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.443</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.918</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.437</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.909</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.366</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.802</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.328</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.753</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.278</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.690</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.231</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.637</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.206</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.610</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.167</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.120</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.526</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.111</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.517</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.103</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.510</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.084</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.041</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.457</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.280918e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.448579</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.387178</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.145031e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.161462</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.187290</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.253207e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.403475</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.349717</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.764966e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.883642</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.850171</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 -0.7500 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.8673 -155.0009 -142.0084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0002 13.0075 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0915 -7.0420 5.9505 -0.0002 13.0075 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0016 -11.4645 0.0003 0.0002 0.9137 0.0005 0.0000 7.8475 0.0000 2.4621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3833.9320 -3198.6606 -2256.4748 -0.0013 171.6205 -0.0004 -0.0029 107.2628 -0.0020 -1005.3640 -1018.9942 -901.5780 0.0018 -15.4674 -0.0025</array>
                  </list>
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                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2621999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,23,24,25,26,17,18,21,22,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:52NNNNCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s6;s5;s5;s6;s1s9;s2s10;s3s12;s4s11;s11;s12;s1;s2;s15;s16;s17;s18;s21s24;s22s23;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s3;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
