<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258137</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="0.89621"
                        y3="-1.15767"
                        z3="-0.00019"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.71323"
                        y3="1.67948"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.26223"
                        y3="-0.98309"
                        z3="-0.00074"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.31658"
                        y3="1.28805"
                        z3="-0.00001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.59229"
                        y3="-0.78279"
                        z3="-0.00093"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.33748"
                        y3="-0.51981"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.41359"
                        y3="0.87633"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.09323"
                        y3="-0.38229"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5589"
                        y3="-1.36348"
                        z3="-0.00073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.88605"
                        y3="1.08395"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7168"
                        y3="1.58268"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.97532"
                        y3="-2.6392"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.13548"
                        y3="-1.7517"
                        z3="-1.21865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.13802"
                        y3="-1.74926"
                        z3="1.21676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.32854"
                        y3="1.91798"
                        z3="1.21678"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.32858"
                        y3="1.91812"
                        z3="-1.21664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.15616"
                        y3="1.85555"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.29359"
                        y3="-2.53373"
                        z3="-1.21368"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.29611"
                        y3="-2.53132"
                        z3="1.21094"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.45402"
                        y3="-0.17037"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.55899"
                        y3="2.58059"
                        z3="1.21163"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.55904"
                        y3="2.58072"
                        z3="-1.21137"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.87265"
                        y3="-2.92446"
                        z3="-0.00158"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.17581"
                        y3="2.90993"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.86053"
                        y3="-0.0499"
                        z3="-0.00065"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49826"
                        y3="-3.05571"
                        z3="-0.90438"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.48483"
                        y3="-3.05755"
                        z3="0.89445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.03577"
                        y3="-2.97899"
                        z3="0.00649"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.68842"
                        y3="-1.43793"
                        z3="-2.16155"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.69295"
                        y3="-1.43356"
                        z3="2.15996"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.84116"
                        y3="1.67145"
                        z3="2.15787"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.84125"
                        y3="1.67167"
                        z3="-2.15777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.06865"
                        y3="2.95363"
                        z3="0.00081"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.7481"
                        y3="-2.8355"
                        z3="-2.15709"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.75258"
                        y3="-2.83121"
                        z3="2.15401"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.03613"
                        y3="2.84417"
                        z3="2.15417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.03622"
                        y3="2.8444"
                        z3="-2.15386"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.7770"
                        y3="-3.53264"
                        z3="-0.00191"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.13379"
                        y3="3.42643"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.98341"
                        y3="0.59362"
                        z3="0.88822"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.98343"
                        y3="0.59425"
                        z3="-0.88905"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.66915"
                        y3="-0.80334"
                        z3="-0.0009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <formula concise="C20H17N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</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/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/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-6665.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=000258137.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000258137</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 22 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 8 12 7 10 8 20 17 20 20 25 7 9 11 10 13 14 17 15 16 26 27 28 18 29 19 30 21 31 22 32 33 23 34 23 35 24 36 24 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3888 1.4262 1.4836 1.3837 1.3154 1.3143 1.4425 1.2918 1.4649 1.2926 1.4648 1.3982 1.4845 1.4823 1.4808 1.4023 1.4023 1.4861 1.4025 1.4025 1.1033 1.1033 1.1136 1.3974 1.0897 1.3974 1.0897 1.3975 1.0881 1.3975 1.0881 1.1016 1.399 1.0898 1.399 1.0898 1.3988 1.0888 1.3988 1.0888 1.0898 1.0883 1.1042 1.1042 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 6 8 7 8 17 20 1 1 7 2 2 6 1 1 3 6 6 13 2 2 8 7 7 15 1 1 1 26 26 27 9 9 18 9 9 19 11 11 21 11 11 22 4 4 10 13 13 23 14 14 23 3 3 4 15 15 24 16 16 24 18 18 19 21 21 22 5 5 5 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">8 12 12 10 20 20 25 7 9 9 6 11 11 3 10 10 13 14 14 8 17 17 15 16 16 26 27 28 27 28 28 18 29 29 19 30 30 21 31 31 22 32 32 10 33 33 23 34 34 23 35 35 4 5 5 24 36 36 24 37 37 19 38 38 22 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">119.7259 120.3968 119.8773 117.5998 118.5083 121.4448 121.6961 120.4608 118.0256 121.5136 122.3597 116.062 121.5783 119.8659 114.8909 125.2431 119.7281 119.7292 120.5359 124.9628 121.8007 113.2365 119.8294 119.8292 120.3406 110.751 110.7657 110.8222 109.2183 107.5776 107.594 119.5105 120.2074 120.2798 119.5106 120.2066 120.2805 119.6153 120.0525 120.3293 119.6152 120.0524 120.3296 122.6599 120.6176 116.7226 120.1593 119.8353 120.0048 120.1593 119.8354 120.0047 118.9075 117.4274 123.6652 120.2032 119.8294 119.967 120.2033 119.8295 119.9668 120.1237 119.938 119.9377 120.02 119.9899 119.9896 112.836 112.8353 107.0007 107.1752 108.4246 108.4245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">8 8 12 12 6 6 12 12 6 6 6 8 8 8 10 10 7 7 20 20 8 8 20 20 17 17 25 25 20 20 20 1 1 9 9 1 1 7 7 2 2 6 6 1 1 3 3 6 6 14 14 6 6 13 13 2 2 8 8 7 7 16 16 7 7 15 15 9 9 29 29 9 9 30 30 11 11 31 31 11 11 32 32 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 6 6 6 8 8 8 8 12 12 12 12 12 12 7 7 10 10 8 8 20 20 17 17 20 20 20 20 25 25 25 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">7 9 7 9 3 10 3 10 26 27 28 26 27 28 6 11 8 17 1 10 4 5 10 33 3 5 3 4 40 41 42 2 11 2 11 13 14 13 14 15 16 15 16 2 17 2 17 18 29 18 29 19 30 19 30 4 33 4 33 21 31 21 31 22 32 22 32 23 34 23 34 23 35 23 35 24 36 24 36 24 37 24 37 19 38 19 38 18 38 18 38 22 39 22 39 21 39 21 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-0.0276 179.9741 -179.9819 0.0197 -179.9745 0.0298 -0.0199 179.9844 61.0805 -60.2601 -179.6048 -118.8737 119.7856 0.4409 0.0036 -179.9952 0.0006 179.9938 -179.9912 0.004 0.0096 179.9924 0.0204 179.9896 -0.0222 179.9961 -179.9876 -0.0056 60.8313 -60.8354 179.9983 0.0101 -179.9912 -179.9917 0.007 -90.3859 90.5537 89.6158 -89.4446 -89.8341 89.852 90.1672 -90.1467 -0.0172 179.9891 179.9874 -0.0063 -179.3041 0.1401 -0.2515 179.1928 179.3052 -0.1376 0.2525 -179.1902 179.9996 0.0292 -0.0065 -179.9769 -179.822 0.7887 0.4935 -178.8958 179.8219 -0.7869 -0.4936 178.8975 0.0551 179.7854 -179.3887 0.3415 -0.0572 -179.7861 179.3851 -0.3438 -0.1257 -179.8886 179.2619 -0.5011 0.126 179.8894 -179.2635 0.4999 0.1384 179.8747 -179.5914 0.1449 -0.1374 -179.8737 179.5911 -0.1452 -0.2395 -179.9674 179.5231 -0.2048 0.2393 179.9672 -179.5237 0.2042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">227</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17020 NPrTT= 88147 LenC2= 14485 LenP2D= 45683.</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= 284 RedAO= T EigKep= 5.01D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 46 out of a maximum of 227</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00047 0.00195 0.00626 0.00768 0.00948 0.01282 0.01384 0.01590 0.01650 0.01759 0.01765 0.01877 0.01948 0.01993 0.02023 0.02084 0.02095 0.02097 0.02102 0.02104 0.02107 0.02107 0.02111 0.02112 0.02113 0.02115 0.02121 0.02128 0.02193 0.02279 0.02765 0.02831 0.03067 0.03239 0.04943 0.06600 0.06894 0.09129 0.09817 0.14267 0.15193 0.15423 0.15794 0.15917 0.15992 0.15997 0.15999 0.16001 0.16001 0.16009 0.16021 0.16039 0.16055 0.16162 0.16699 0.17194 0.19995 0.21640 0.21739 0.21983 0.22003 0.22016 0.22234 0.23365 0.23645 0.24163 0.24439 0.24969 0.25008 0.25154 0.25898 0.26385 0.29133 0.30528 0.32002 0.32286 0.32497 0.32867 0.33002 0.33283 0.33340 0.33464 0.33681 0.34146 0.34258 0.34765 0.34833 0.34835 0.34840 0.34872 0.34934 0.34952 0.34988 0.35011 0.35183 0.35620 0.36133 0.37298 0.38351 0.39494 0.41409 0.41602 0.41668 0.41913 0.42516 0.44494 0.45134 0.45472 0.45634 0.45748 0.45866 0.45919 0.46046 0.47687 0.48516 0.55184 0.60189 0.63842 0.65262 0.70494</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18410472D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154348 0.00000428 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000413 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">2.64434 2.69393 2.80513 2.63461 2.53157 2.50132 2.69098 2.49418 2.73976 2.48870 2.77830 2.68451 2.82325 2.82063 2.75144 2.68423 2.68217 2.75969 2.68810 2.68646 2.08566 2.07690 2.08005 2.66701 2.07140 2.66702 2.06938 2.66447 2.06782 2.66667 2.06698 2.07509 2.67379 2.06980 2.67248 2.06951 2.67360 2.07065 2.67205 2.07064 2.07001 2.07059 2.08976 2.09335 2.09315 2.10868 2.14488 2.02851 2.06746 2.05708 2.07609 2.09705 2.08744 2.05136 2.14306 2.11150 2.00026 2.17140 2.09070 2.00926 2.18224 2.11745 2.08601 2.07969 2.17532 2.11983 1.98803 2.06417 2.15067 2.06704 1.93342 1.91937 1.87067 1.91329 1.87600 1.95055 2.10103 2.09146 2.09048 2.10084 2.08480 2.09751 2.10920 2.06967 2.10421 2.10559 2.09798 2.07944 2.15353 2.07694 2.05272 2.09721 2.08913 2.09685 2.09815 2.08837 2.09666 2.10853 2.05093 2.12371 2.09878 2.08881 2.09559 2.10218 2.08571 2.09526 2.08941 2.09648 2.09730 2.08323 2.10031 2.09958 2.00528 1.88771 1.88762 1.91102 1.91204 1.85404 -0.03150 -3.11938 3.05740 -0.03048 -3.08594 0.10109 0.10497 -2.99118 1.56208 -0.55563 -2.67938 -1.62995 2.53551 0.41177 0.08690 -3.05998 -0.00881 3.13210 -3.08411 0.00724 0.02770 -3.11891 0.00116 -3.13727 -0.03201 3.11481 -3.14104 -0.00451 0.00612 -2.13435 2.14785 -0.06760 3.07981 3.01733 -0.11844 -1.12547 2.02403 2.07168 -1.06200 -0.59444 2.49124 2.54166 -0.65584 -0.08386 3.05837 3.10589 -0.03506 -3.12570 -0.00644 0.00802 3.12728 3.13428 0.00148 0.00042 -3.13238 -3.11086 0.02760 0.03012 -3.11460 3.11653 -0.01011 0.02812 -3.09852 -3.10790 0.01374 -0.02231 3.09934 -0.01059 3.12936 -3.12987 0.01008 -0.00631 3.14027 3.12642 -0.01018 -0.01326 3.13357 3.11308 -0.02328 0.00167 3.13370 -3.12018 0.01184 0.00465 -3.13906 -3.13529 0.00418 0.00378 -3.13569 3.14035 0.00088 -0.00789 -3.13820 3.12844 -0.00186 0.01365 -3.13923 -3.11832 0.01198</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000005 0.013481 0.001543</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.580866e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 22 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 8 12 7 10 8 20 17 20 20 25 7 9 11 10 13 14 17 15 16 26 27 28 18 29 19 30 21 31 22 32 33 23 34 23 35 24 36 24 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3993 1.4256 1.4844 1.3942 1.3396 1.3236 1.424 1.3199 1.4498 1.317 1.4702 1.4206 1.494 1.4926 1.456 1.4204 1.4193 1.4604 1.4225 1.4216 1.1037 1.099 1.1007 1.4113 1.0961 1.4113 1.0951 1.41 1.0942 1.4111 1.0938 1.0981 1.4149 1.0953 1.4142 1.0951 1.4148 1.0957 1.414 1.0957 1.0954 1.0957 1.1059 1.1078 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 6 8 7 8 17 20 1 1 7 2 2 6 1 1 3 6 6 13 2 2 8 7 7 15 1 1 1 26 26 27 9 9 18 9 9 19 11 11 21 11 11 22 4 4 10 13 13 23 14 14 23 3 3 4 15 15 24 16 16 24 18 18 19 21 21 22 5 5 5 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">8 12 12 10 20 20 25 7 9 9 6 11 11 3 10 10 13 14 14 8 17 17 15 16 16 26 27 28 27 28 28 18 29 29 19 30 30 21 31 31 22 32 32 10 33 33 23 34 34 23 35 35 4 5 5 24 36 36 24 37 37 19 38 38 22 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">120.8186 122.8924 116.2251 118.4566 117.8619 118.9515 120.1524 119.6015 117.5344 122.7883 120.9803 114.6067 124.4123 119.7883 115.1219 125.033 121.321 119.5197 119.1577 124.6368 121.4574 113.9058 118.268 123.2246 118.4324 110.7768 109.9719 107.1813 109.6235 107.487 111.7582 120.38 119.8321 119.7756 120.369 119.4504 120.1787 120.8485 118.5836 120.5623 120.6416 120.2054 119.1433 123.388 118.9997 117.612 120.1611 119.6982 120.1406 120.2149 119.6549 120.1296 120.8096 117.5098 121.6799 120.251 119.68 120.0683 120.4458 119.5024 120.0496 119.7143 120.1193 120.1663 119.3606 120.3391 120.2972 114.894 108.1577 108.1527 109.4933 109.5521 106.2285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">8 8 12 12 6 6 12 12 6 6 6 8 8 8 10 10 7 7 20 20 8 8 20 20 17 17 25 25 20 20 20 1 1 9 9 1 1 7 7 2 2 6 6 1 1 3 3 6 6 14 14 6 6 13 13 2 2 8 8 7 7 16 16 7 7 15 15 9 9 29 29 9 9 30 30 11 11 31 31 11 11 32 32 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">6 6 6 6 8 8 8 8 12 12 12 12 12 12 7 7 10 10 8 8 20 20 17 17 20 20 20 20 25 25 25 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 9 7 9 3 10 3 10 26 27 28 26 27 28 6 11 8 17 1 10 4 5 10 33 3 5 3 4 40 41 42 2 11 2 11 13 14 13 14 15 16 15 16 2 17 2 17 18 29 18 29 19 30 19 30 4 33 4 33 21 31 21 31 22 32 22 32 23 34 23 34 23 35 23 35 24 36 24 36 24 37 24 37 19 38 19 38 18 38 18 38 22 39 22 39 21 39 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-1.8048 -178.7273 175.176 -1.7465 -176.8115 5.7919 6.0145 -171.3821 89.5008 -31.8355 -153.5171 -93.3895 145.2742 23.5926 4.9788 -175.3237 -0.5045 179.4564 -176.7064 0.4147 1.5872 -178.7002 0.0665 -179.7521 -1.8338 178.4657 -179.9681 -0.2582 0.3505 -122.289 123.0625 -3.8734 176.4599 172.8803 -6.7864 -64.4845 115.9686 118.6985 -60.8483 -34.059 142.7375 145.6267 -37.5768 -4.8048 175.2316 177.9546 -2.0089 -179.0892 -0.3688 0.4593 179.1797 179.5809 0.0849 0.0242 -179.4719 -178.2393 1.5816 1.7255 -178.4536 178.5639 -0.5791 1.6111 -177.5318 -178.0698 0.7874 -1.2783 177.579 -0.6069 179.299 -179.3281 0.5778 -0.3615 179.9244 179.1309 -0.5832 -0.7597 179.5402 178.3663 -1.3338 0.0958 179.5476 -178.7734 0.6783 0.2666 -179.855 -179.6388 0.2395 0.2163 -179.662 179.929 0.0507 -0.4523 -179.8053 179.2466 -0.1064 0.7821 -179.8646 -178.6666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="0.896214"
                                 y3="-1.157669"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.713225"
                                 y3="1.679478"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.262231"
                                 y3="-0.983085"
                                 z3="-0.000737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.316576"
                                 y3="1.28805"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.592286"
                                 y3="-0.782786"
                                 z3="-0.000931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.337478"
                                 y3="-0.519807"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.413585"
                                 y3="0.876326"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.093232"
                                 y3="-0.382288"
                                 z3="-0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.558902"
                                 y3="-1.363478"
                                 z3="-0.000731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.886053"
                                 y3="1.083949"
                                 z3="0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.716799"
                                 y3="1.582678"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.975317"
                                 y3="-2.639201"
                                 z3="-0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.135475"
                                 y3="-1.751698"
                                 z3="-1.218646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.138023"
                                 y3="-1.749257"
                                 z3="1.216758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.328535"
                                 y3="1.917978"
                                 z3="1.21678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.328579"
                                 y3="1.918115"
                                 z3="-1.216637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.156161"
                                 y3="1.855553"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.29359"
                                 y3="-2.533733"
                                 z3="-1.213675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.296109"
                                 y3="-2.531317"
                                 z3="1.210937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.45402"
                                 y3="-0.170369"
                                 z3="-0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.558994"
                                 y3="2.580588"
                                 z3="1.211633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.559037"
                                 y3="2.58072"
                                 z3="-1.21137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.872646"
                                 y3="-2.924455"
                                 z3="-0.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.175805"
                                 y3="2.90993"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.860533"
                                 y3="-0.049899"
                                 z3="-0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.498264"
                                 y3="-3.055709"
                                 z3="-0.904375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.484828"
                                 y3="-3.057546"
                                 z3="0.894448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.035773"
                                 y3="-2.978994"
                                 z3="0.006492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.688419"
                                 y3="-1.437932"
                                 z3="-2.161555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.69295"
                                 y3="-1.433556"
                                 z3="2.159964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.841162"
                                 y3="1.671453"
                                 z3="2.157873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.84125"
                                 y3="1.671668"
                                 z3="-2.157775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.06865"
                                 y3="2.953627"
                                 z3="0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.748095"
                                 y3="-2.835504"
                                 z3="-2.157095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.75258"
                                 y3="-2.831206"
                                 z3="2.154008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.036132"
                                 y3="2.844167"
                                 z3="2.154167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.036217"
                                 y3="2.844396"
                                 z3="-2.153857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.777002"
                                 y3="-3.532644"
                                 z3="-0.001914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.133789"
                                 y3="3.426429"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.983409"
                                 y3="0.59362"
                                 z3="0.888219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.983431"
                                 y3="0.594246"
                                 z3="-0.88905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.669152"
                                 y3="-0.803337"
                                 z3="-0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.843042 0.000000 2.372449 3.686011 0.000000 4.204809 3.624549 2.503937 0.000000 4.711012 5.465161 2.338648 2.432241 0.000000 1.388835 2.437382 3.629398 4.992851 5.935593 0.000000 2.419237 1.383746 4.119349 4.748046 6.230822 1.398206 0.000000 1.426207 2.480987 1.314350 2.780879 3.521900 2.434597 2.805038 0.000000 2.463727 3.797650 4.836116 6.446072 7.174726 1.484472 2.515646 3.781642 0.000000 2.450435 1.315363 2.483243 2.439078 4.149803 2.741555 2.308992 1.480802 4.225827 0.000000 3.786468 2.431951 5.601239 6.040565 7.682327 2.514552 1.482329 4.286890 2.950384 3.637207 0.000000 1.483642 4.326625 2.823596 5.156289 4.976211 2.493043 3.779944 2.518609 2.837206 3.832921 5.007170 0.000000 3.320941 4.623163 5.586528 7.235613 7.882887 2.496934 3.369935 4.608849 1.402308 5.069398 3.574711 3.456528 0.000000 3.322277 4.622322 5.588565 7.236547 7.885081 2.496953 3.368668 4.610149 1.402315 5.069579 3.572060 3.459419 2.435407 0.000000 4.619483 3.284701 6.415230 6.784902 8.456734 3.374674 2.496533 5.130756 3.583660 4.465288 1.402532 5.758999 4.408525 3.672180 0.000000 4.619468 3.284845 6.415024 6.784927 8.456531 3.374520 2.496533 5.130655 3.583250 4.465342 1.402534 5.758721 3.674891 4.405376 2.433417 0.000000 3.766546 2.449273 2.840619 1.291752 3.591036 4.224671 3.701617 2.477448 5.709114 1.486118 4.880594 4.995888 6.519131 6.519451 5.618367 5.618433 0.000000 4.573900 5.939630 6.845036 8.601955 9.137579 3.777134 4.625569 5.926105 2.418651 6.433463 4.572113 4.439089 1.397438 2.803166 5.162962 4.555239 7.895468 0.000000 4.574855 5.938977 6.846678 8.602729 9.139450 3.777142 4.624651 5.927102 2.418652 6.433600 4.570059 4.441314 2.803168 1.397432 4.553291 5.160104 7.895726 2.424615 0.000000 3.692255 4.173186 1.442522 1.464881 1.292557 4.804223 4.978870 2.370281 6.130150 2.857931 6.414997 4.265736 6.885161 6.886953 7.200451 7.200273 2.405992 8.190376 8.191864 0.000000 5.940703 4.531162 7.790938 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8.045120 7.540304 8.682727 6.517176 4.877443 2.488607 4.978464 7.424746 7.136428 5.682452 0.000000 6.706988 5.343611 8.517798 8.765295 10.511879 5.443921 4.651426 7.253911 5.336595 6.543070 3.407480 7.734373 5.060783 6.005484 3.890453 2.156944 7.572829 5.509964 6.384974 9.263316 3.409378 1.088810 6.159439 2.159532 11.478346 7.545460 8.035231 8.686083 4.883702 6.511592 4.978461 2.488611 7.425204 5.687204 7.130961 4.308024 0.000000 6.150276 7.570258 8.433832 10.292340 10.727714 5.365311 6.203098 7.558099 3.880908 8.106123 5.960819 5.821290 3.410260 3.410255 6.098318 6.097631 9.589982 2.160254 2.160256 9.824289 6.350421 6.349759 1.089841 6.470564 12.147499 5.373112 5.358735 6.835240 4.311753 4.311759 6.353461 6.352263 10.179684 2.487862 2.487862 6.772097 6.770987 0.000000 7.574621 6.102410 9.483510 9.689276 11.522421 6.211069 5.365012 8.169220 5.976874 7.400364 3.882684 8.608893 6.106430 6.102650 3.409535 3.409534 8.437471 6.354791 6.351195 10.240266 2.159394 2.159394 6.474891 1.088349 12.487939 8.634605 8.626150 9.614162 6.340803 6.334302 4.310089 4.310090 8.216054 6.766528 6.760518 2.486651 2.486646 6.968213 0.000000 6.396110 6.425175 4.138044 2.895374 2.149489 7.458190 7.455496 5.065154 8.808606 5.197337 8.801177 6.880322 9.648494 9.423244 9.411386 9.638352 4.126623 10.946004 10.748854 2.787770 10.732889 10.931606 11.446507 11.431623 1.104217 7.654286 7.454033 6.166045 9.414294 9.000332 8.980356 9.397599 4.656443 11.670390 11.339890 11.318033 11.651282 12.495025 12.475571 0.000000 6.396366 6.425260 4.138164 2.895490 2.149478 7.458329 7.455588 5.065319 8.808703 5.197458 8.801221 6.880510 9.421599 9.650252 9.638439 9.411348 4.126684 10.747409 10.947513 2.787782 10.931658 10.732828 11.446539 11.431607 1.104215 7.441760 7.664743 6.168416 8.997222 9.417434 9.397742 8.980284 4.656612 11.337406 11.672868 11.651355 11.317931 12.495040 12.475538 1.777269 0.000000 6.782200 7.385749 4.410585 3.951413 2.076968 8.011649 8.255417 5.591795 9.245039 6.083263 9.684480 6.941025 9.925372 9.927645 10.432739 10.432590 5.238013 11.164533 11.166531 3.276846 11.789506 11.789372 11.735086 12.413354 1.105230 7.570408 7.582719 6.038915 9.624722 9.628887 10.061360 10.061088 5.939646 11.795440 11.798807 12.448385 12.448166 12.741894 13.483554 1.792280 1.792277 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3962123 0.1390733 0.1112012</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.99403 -9.98544 -9.97794 -9.96333 -9.95389 -9.95376 -9.94163 -9.94103 -9.92809 -9.92808 -9.92547 -9.92534 -9.92486 -9.91971 -9.90952 -9.90952 -9.90923 -9.90905 -9.90879 -9.89352 -0.94691 -0.89561 -0.88145 -0.82258 -0.81572 -0.80534 -0.79194 -0.74478 -0.70825 -0.70328 -0.68680 -0.68581 -0.67709 -0.63401 -0.62938 -0.59141 -0.57365 -0.57059 -0.56170 -0.55528 -0.54631 -0.51589 -0.50047 -0.49631 -0.47907 -0.46354 -0.44871 -0.44621 -0.43172 -0.42384 -0.41564 -0.41538 -0.40836 -0.40000 -0.39844 -0.39249 -0.38751 -0.38354 -0.38342 -0.36873 -0.36214 -0.35018 -0.33831 -0.33530 -0.33289 -0.32984 -0.32751 -0.32268 -0.31251 -0.30972 -0.27807 -0.26165 -0.26069 -0.25276 -0.24782 -0.23869 -0.23396 -0.22745 -0.18431 -0.18033 -0.17834</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.12006 -0.06516 -0.06198 -0.05425 -0.04440 -0.04067 -0.03630 0.02115 0.05966 0.06665 0.07435 0.08794 0.09230 0.09826 0.09957 0.11357 0.11601 0.12206 0.12230 0.12563 0.12618 0.12905 0.13331 0.13844 0.14723 0.15087 0.15391 0.15428 0.16321 0.16507 0.17684 0.18439 0.18490 0.19145 0.20289 0.20915 0.20990 0.21634 0.21691 0.22224 0.22526 0.22940 0.23521 0.24287 0.24755 0.24963 0.25524 0.25884 0.26525 0.27130 0.27830 0.28319 0.28562 0.28747 0.29206 0.30261 0.30558 0.30676 0.31251 0.31633 0.31981 0.33335 0.34045 0.34577 0.34961 0.35023 0.35481 0.35629 0.36129 0.36328 0.36467 0.37037 0.37831 0.38405 0.39044 0.39683 0.40216 0.40596 0.40946 0.41240 0.41814 0.41874 0.42577 0.43203 0.43526 0.44336 0.45232 0.45657 0.45799 0.46678 0.47962 0.48506 0.50499 0.51707 0.52308 0.52366 0.53693 0.54367 0.56677 0.56991 0.57146 0.57750 0.58793 0.59515 0.60210 0.61820 0.61973 0.62786 0.62979 0.63566 0.63614 0.63963 0.66633 0.67988 0.68003 0.69340 0.70076 0.70176 0.70193 0.71779 0.72551 0.73748 0.74521 0.76847 0.78212 0.78479 0.80454 0.84551 0.85380 0.86516 0.87870 0.89286 0.89686 0.90608 0.92079 0.92405 0.93077 0.93883 0.95533 0.96501 0.98831 0.99944 1.02021 1.03113 1.05120 1.06897 1.07159 1.07409 1.09240 1.10923 1.12347 1.13117 1.13798 1.13821 1.15696 1.18546 1.18701 1.20150 1.21685 1.24828 1.26086 1.26674 1.27851 1.31799 1.34506 1.35534 1.38363 1.42887 1.48592 1.50727 1.51682 1.52104 1.57289 22.27200 22.37583 22.42277 22.47868 22.48522 22.53761 22.55679 22.56197 22.56632 22.57549 22.58544 22.59358 22.64316 22.65395 22.66393 22.66922 22.68006 22.72892 22.77208 22.80411 31.48242 31.50700 31.54791 31.55777 31.58840</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="284">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="284">-14.08766 -14.02454 -14.00477 -13.98847 -13.97004 -9.99403 -9.98544 -9.97794 -9.96333 -9.95389 -9.95376 -9.94163 -9.94103 -9.92809 -9.92808 -9.92547 -9.92534 -9.92486 -9.91971 -9.90952 -9.90952 -9.90923 -9.90905 -9.90879 -9.89352 -0.94691 -0.89561 -0.88145 -0.82258 -0.81572 -0.80534 -0.79194 -0.74478 -0.70825 -0.70328 -0.68680 -0.68581 -0.67709 -0.63401 -0.62938 -0.59141 -0.57365 -0.57059 -0.56170 -0.55528 -0.54631 -0.51589 -0.50047 -0.49631 -0.47907 -0.46354 -0.44871 -0.44621 -0.43172 -0.42384 -0.41564 -0.41538 -0.40836 -0.40000 -0.39844 -0.39249 -0.38751 -0.38354 -0.38342 -0.36873 -0.36214 -0.35018 -0.33831 -0.33530 -0.33289 -0.32984 -0.32751 -0.32268 -0.31251 -0.30972 -0.27807 -0.26165 -0.26069 -0.25276 -0.24782 -0.23869 -0.23396 -0.22745 -0.18431 -0.18033 -0.17834 -0.12006 -0.06516 -0.06198 -0.05425 -0.04440 -0.04067 -0.03630 0.02115 0.05966 0.06665 0.07435 0.08794 0.09230 0.09826 0.09957 0.11357 0.11601 0.12206 0.12230 0.12563 0.12618 0.12905 0.13331 0.13844 0.14723 0.15087 0.15391 0.15428 0.16321 0.16507 0.17684 0.18439 0.18490 0.19145 0.20289 0.20915 0.20990 0.21634 0.21691 0.22224 0.22526 0.22940 0.23521 0.24287 0.24755 0.24963 0.25524 0.25884 0.26525 0.27130 0.27830 0.28319 0.28562 0.28747 0.29206 0.30261 0.30558 0.30676 0.31251 0.31633 0.31981 0.33335 0.34045 0.34577 0.34961 0.35023 0.35481 0.35629 0.36129 0.36328 0.36467 0.37037 0.37831 0.38405 0.39044 0.39683 0.40216 0.40596 0.40946 0.41240 0.41814 0.41874 0.42577 0.43203 0.43526 0.44336 0.45232 0.45657 0.45799 0.46678 0.47962 0.48506 0.50499 0.51707 0.52308 0.52366 0.53693 0.54367 0.56677 0.56991 0.57146 0.57750 0.58793 0.59515 0.60210 0.61820 0.61973 0.62786 0.62979 0.63566 0.63614 0.63963 0.66633 0.67988 0.68003 0.69340 0.70076 0.70176 0.70193 0.71779 0.72551 0.73748 0.74521 0.76847 0.78212 0.78479 0.80454 0.84551 0.85380 0.86516 0.87870 0.89286 0.89686 0.90608 0.92079 0.92405 0.93077 0.93883 0.95533 0.96501 0.98831 0.99944 1.02021 1.03113 1.05120 1.06897 1.07159 1.07409 1.09240 1.10923 1.12347 1.13117 1.13798 1.13821 1.15696 1.18546 1.18701 1.20150 1.21685 1.24828 1.26086 1.26674 1.27851 1.31799 1.34506 1.35534 1.38363 1.42887 1.48592 1.50727 1.51682 1.52104 1.57289 22.27200 22.37583 22.42277 22.47868 22.48522 22.53761 22.55679 22.56197 22.56632 22.57549 22.58544 22.59358 22.64316 22.65395 22.66393 22.66922 22.68006 22.72892 22.77208 22.80411 31.48242 31.50700 31.54791 31.55777 31.58840</array>
                     <matrix cols="284"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
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                                 x3="0.881549"
                                 y3="-1.17009"
                                 z3="-0.175261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.670995"
                                 y3="1.597244"
                                 z3="0.381825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.252155"
                                 y3="-0.975995"
                                 z3="-0.216001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.307008"
                                 y3="1.217437"
                                 z3="0.350372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.585939"
                                 y3="-0.756978"
                                 z3="-0.204492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.377749"
                                 y3="-0.566448"
                                 z3="-0.086444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.470887"
                                 y3="0.830605"
                                 z3="0.153586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.07262"
                                 y3="-0.394441"
                                 z3="-0.065941">
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                                 x3="1.064398"
                                 y3="-2.636096"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.869977"
                                 y3="-2.172664"
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                                 id="a14"
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                                 y3="-1.572938"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.856085"
                                 y3="2.688266"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.845611"
                                 y3="1.329321"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.107232"
                                 y3="1.751204"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.018556"
                                 y3="-2.989356"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.590495"
                                 y3="-2.39816"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="4.416386"
                                 y3="-0.177905"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.029755"
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                                 z3="1.159288">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.016992"
                                 y3="2.114123"
                                 z3="-0.617548">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.881109"
                                 y3="-3.107014"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.120041"
                                 y3="3.181472"
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                           <atom elementType="C"
                                 id="a25"
                                 x3="6.825691"
                                 y3="0.012562"
                                 z3="-0.024648">
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                           <atom elementType="H"
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                                 x3="1.078262"
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                           </atom>
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                                 id="a36"
                                 x3="-3.092397"
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                                 id="a37"
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                           </atom>
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                                 id="a38"
                                 x3="-4.771118"
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                                 z3="-0.388209">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.031587"
                                 y3="3.787891"
                                 z3="0.34799">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.67949"
                                 y3="1.069715"
                                 z3="0.26512">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.401939"
                                 y3="-0.03544"
                                 z3="-0.969506">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.441903"
                                 y3="-0.499606"
                                 z3="0.740107">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 3.715839 4.169763 5.859064 7.068716 8.086156 2.716073 3.060963 4.750676 2.177632 4.835476 3.127058 4.265416 3.440210 1.095067 3.795203 3.497064 6.164669 3.920823 2.178266 6.957497 4.602908 4.364461 3.442495 4.852508 9.305166 5.006053 3.680133 4.987069 4.347572 0.000000 4.893052 2.527007 6.090058 5.743951 7.789592 3.985251 2.676412 4.867291 4.811722 3.747996 2.170314 6.275533 6.031044 4.790136 1.094246 3.430138 4.451173 7.010710 5.981839 6.485429 2.180463 3.912366 6.994425 3.444033 8.532799 6.947100 6.405440 6.758464 6.393684 4.124113 0.000000 4.218899 4.034981 6.329691 7.336146 8.549293 2.951248 2.806222 5.118686 2.618319 4.967394 2.186777 5.093706 2.844496 3.159510 3.440832 1.093801 6.305876 3.519351 3.785020 7.361989 3.916277 2.165890 3.942589 3.435770 9.719195 5.174880 5.040327 6.101181 3.147995 3.642909 4.340677 0.000000 4.615948 2.673977 3.916966 2.086415 4.497103 4.867104 4.061986 3.443573 6.342104 2.196579 4.959895 5.887775 7.302595 7.011860 4.892412 6.221822 1.098089 8.661278 8.418351 3.389945 6.101647 7.208673 9.158298 7.168125 4.785567 6.426275 6.612472 5.813680 7.131968 6.587324 4.140829 6.607128 0.000000 5.233000 7.012353 7.302228 9.322682 9.502053 4.711843 5.750256 6.586122 3.446688 7.326150 5.922566 4.851752 2.173286 3.921077 7.254733 5.162727 8.737112 1.095292 3.440852 8.680797 7.841012 5.961797 2.181273 7.279126 10.926258 4.470851 4.351421 5.875990 2.498327 5.016060 7.971202 4.190224 9.448130 0.000000 5.631398 6.535549 7.898451 9.427585 10.175049 4.688709 5.269357 6.899300 3.445157 7.196692 5.025374 5.700253 3.920141 2.172696 5.734926 4.720375 8.582755 3.440751 1.095138 9.141477 6.101598 5.165595 2.180403 5.841985 11.491489 6.188943 4.808683 6.521587 5.016213 2.503683 6.308742 4.585955 9.049539 4.348811 0.000000 7.063184 4.865980 8.510721 8.158265 10.255819 5.905203 4.674296 7.242608 6.292191 6.164948 3.451904 8.376921 7.340329 5.981531 2.172250 3.918537 6.844709 8.007541 6.791746 8.945826 1.095738 3.437316 7.766313 2.180774 10.969645 8.954756 8.352133 9.009132 7.816950 5.382068 2.509050 5.011948 6.390894 8.906019 6.883076 0.000000 6.593634 5.775528 8.660761 9.325469 10.819845 5.244612 4.732029 7.391936 4.812188 6.952961 3.448980 7.512712 5.041980 4.772048 3.914078 2.171374 8.152112 5.218640 4.968131 9.576831 3.437253 1.095733 5.187389 2.179833 11.891454 7.639474 7.341703 8.507584 5.466861 5.021595 5.007798 2.483447 8.187214 5.760391 5.356351 4.346786 0.000000 6.214307 7.663369 8.488734 10.371274 10.780465 5.429818 6.301027 7.625820 3.936004 8.190638 6.161325 5.939955 3.442048 3.442298 7.215824 5.433013 9.644361 2.181135 2.181014 9.861524 7.577218 5.909875 1.095401 6.989341 12.195165 5.989630 5.091096 6.892335 4.344930 4.347823 7.947205 4.815852 10.247751 2.514559 2.514380 8.520267 5.713379 0.000000 7.734374 6.108971 9.572517 9.685897 11.562566 6.388052 5.439055 8.254271 6.299223 7.439751 3.947901 8.881130 6.962604 5.979544 3.443279 3.445147 8.390875 7.293844 6.372180 10.253436 2.183653 2.182468 7.023047 1.095711 12.449378 9.241566 8.737430 9.732502 7.463208 5.757001 4.352030 4.338512 8.125093 8.010350 6.467678 2.517269 2.515472 7.571223 0.000000 6.231114 6.032737 4.020328 2.378605 2.180183 7.252948 7.155243 4.845266 8.644497 4.811248 8.447808 6.753098 9.288826 9.525674 8.727554 9.574878 3.643222 10.651505 10.855918 2.600771 10.040777 10.783535 11.372144 11.004132 1.105853 7.075304 7.697982 6.090394 8.858190 9.286781 8.035644 9.623031 4.079475 11.247854 11.588800 10.416070 11.660719 12.438047 12.022673 0.000000 6.665863 7.056723 4.321241 3.590316 2.098504 7.847631 7.999547 5.417282 9.123885 5.765553 9.370195 6.881138 9.523502 10.148901 9.869448 10.342231 4.873120 10.841538 11.391135 3.133781 11.208073 11.624822 11.711128 12.030242 1.107755 6.965322 7.891529 6.157225 8.943728 10.084226 9.309463 10.207497 5.502074 11.288744 12.211416 11.703906 12.403866 12.738401 13.074640 1.807650 0.000000 6.657754 7.097206 4.323781 3.595510 2.098359 7.863499 8.045229 5.430467 9.115596 5.792535 9.445214 6.808847 9.693591 9.949767 9.835828 10.544180 4.890956 10.972564 11.195193 3.137987 11.205684 11.831360 11.668531 12.141621 1.107648 7.134213 7.687020 5.930092 9.288418 9.749865 9.163097 10.496137 5.519972 11.531511 11.903886 11.630891 12.684597 12.686617 13.195618 1.808218 1.771955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3666716 0.1417601 0.1072083</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= 269 271 271 271 271 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17020 NPrTT= 88147 LenC2= 14426 LenP2D= 45393.</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= 284 RedAO= T EigKep= 6.24D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42.</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">-1044.24241307604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.25062874378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008215667734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.00028747621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.250341267571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.28823783051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287950354304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.53979871883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251560888314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.60186746696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062068748138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.62660318373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024735716770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.62997170350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003368519767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63123115435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001259450847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63133742340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106269048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135549476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018071366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63136220213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006707366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63134135752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020844611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63134722595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005868430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63131925244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027973508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135070361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031451176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135244793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001744320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135245651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135245718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135245730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.63135245734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1044.63135246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040188886248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454011568031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.356369214696e+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=      264010 IEndB=      264010 NGot=   402653184 MDV=   402486755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486755 LenY=   402405658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.83808669e+00 -6.24259744e-01 -5.31395319e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610957 -0.002678614 0.000036659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012272689 0.011662371 -0.000002732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011796715 0.000422153 -0.000019253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035154578 -0.012166986 -0.000026363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012105207 -0.007114644 -0.000007704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907009 -0.001276712 0.000013635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355448 0.003220073 0.000017477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001751264 0.008042995 0.000007750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008781124 0.006866565 -0.000004208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030997877 -0.011797110 -0.000020767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006186700 -0.006782587 -0.000004785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010118324 -0.009520174 0.000086510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001545983 0.000603908 -0.005345344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001511798 0.000640297 0.005358207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001193712 -0.000212972 0.003108378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195150 -0.000219268 -0.003107972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034750210 -0.000368787 0.000041471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004303975 -0.003005846 -0.009820656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004327569 -0.002991091 0.009814011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031342608 0.007067507 0.000042392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004417861 0.002975835 0.009587961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004422919 0.002977682 -0.009586122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009227286 -0.006504620 -0.000000322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008835359 0.004586433 -0.000001975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004360999 -0.004565878 -0.000006686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017935 0.001454051 0.000949972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002041452 0.001530950 -0.001014158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005220292 0.011055298 -0.000078940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001974868 0.001327917 -0.003241092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967868 0.001333923 0.003236522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002498268 -0.001496881 0.004187592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496608 -0.001497512 -0.004186818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855396 -0.001178428 -0.000012535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652668 -0.001005305 -0.003273932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658058 -0.000998926 0.003272101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258529 0.001216245 0.004083751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257962 0.001216548 -0.004082633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234262 -0.002157064 -0.000001725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515646 0.002370665 0.000000449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887182 0.002420966 0.001534797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000883684 0.002422931 -0.001533435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664821 0.002124092 0.000000525</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035154578</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007498233</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">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">-1044.64699490745</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64697599117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018916272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64706225279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086261616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64705371759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008535197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64705469913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000981537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64706485845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010159320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64707265795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007799502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64707268207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64707268411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64707268437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64707268440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64707268441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1044.64707268</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.039509134514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.427012346413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.343186254857e+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=      264010 IEndB=      264010 NGot=   402653184 MDV=   402486755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486755 LenY=   402405658</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">
                  <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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-14.090959 -14.027354 -14.010752 -13.993181 -13.973585 -9.996185 -9.993205 -9.978700 -9.966890 -9.963775 -9.955552 -9.950011 -9.940788 -9.935504 -9.933553 -9.933174 -9.932827 -9.931366 -9.925946 -9.911629 -9.911436 -9.910962 -9.910076 -9.907261 -9.891575 -0.947562 -0.898068 -0.876664 -0.821758 -0.810130 -0.802632 -0.782901 -0.743672 -0.708384 -0.702168 -0.688732 -0.679804 -0.676694 -0.637011 -0.628364 -0.591913 -0.575595 -0.571979 -0.563054 -0.552399 -0.542418 -0.513127 -0.499504 -0.494096 -0.481307 -0.459452 -0.450576 -0.444549 -0.433672 -0.423965 -0.418018 -0.409017 -0.406310 -0.399581 -0.395736 -0.391740 -0.386673 -0.381740 -0.378111 -0.369626 -0.368330 -0.350471 -0.344439 -0.336909 -0.333468 -0.331973 -0.324149 -0.319105 -0.312833 -0.305099 -0.283826 -0.268754 -0.264006 -0.254314 -0.250650 -0.240421 -0.229212 -0.224902 -0.191870 -0.180457 -0.177254 -0.126376 -0.081432 -0.064646 -0.063062 -0.050425 -0.039236 -0.023482 0.022289 0.057259 0.065048 0.072132 0.089313 0.089618 0.094716 0.104347 0.109541 0.119252 0.120806 0.121948 0.125349 0.126264 0.128002 0.135352 0.137533 0.140943 0.144786 0.151206 0.153603 0.162367 0.169043 0.171861 0.181882 0.187586 0.190390 0.196222 0.197307 0.200968 0.207912 0.212558 0.217714 0.227358 0.229135 0.241248 0.246232 0.247742 0.250412 0.252868 0.257851 0.263159 0.269266 0.273941 0.279273 0.285039 0.287458 0.293161 0.295410 0.301338 0.304990 0.312861 0.317839 0.323669 0.328473 0.335963 0.337353 0.343835 0.346843 0.348389 0.351553 0.356724 0.362704 0.366166 0.373476 0.374234 0.375471 0.384921 0.388023 0.393904 0.399122 0.401741 0.406269 0.410591 0.415676 0.423653 0.429825 0.432483 0.438437 0.445566 0.448278 0.460562 0.463639 0.472903 0.483937 0.494944 0.499933 0.510275 0.524054 0.524597 0.537689 0.549052 0.554293 0.560170 0.569579 0.576392 0.582500 0.585038 0.599642 0.604702 0.618567 0.621370 0.630988 0.636962 0.643971 0.653214 0.656357 0.662668 0.674707 0.681651 0.691931 0.706803 0.709779 0.722755 0.730057 0.746386 0.762259 0.788904 0.800652 0.811281 0.835245 0.845304 0.874911 0.880882 0.892581 0.898613 0.914103 0.921890 0.927034 0.939342 0.945220 0.954674 0.967860 0.980096 0.988281 0.993687 1.024878 1.035389 1.059928 1.070662 1.075634 1.091010 1.103234 1.118882 1.122582 1.136426 1.146336 1.154535 1.169394 1.188669 1.191553 1.212254 1.234880 1.237818 1.275213 1.282902 1.295727 1.337935 1.361803 1.374147 1.433186 1.479749 1.491902 1.495722 1.505663 1.560247 22.269709 22.365775 22.414214 22.476285 22.485296 22.529462 22.548371 22.553387 22.566028 22.572972 22.594083 22.598887 22.637674 22.649068 22.658770 22.664310 22.685996 22.720945 22.753165 22.777953 31.483629 31.497513 31.540175 31.555354 31.581715</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">22.045482 22.044974 22.045811 22.045051 22.047034 15.953896 15.954739 15.957472 15.952421 15.954001 15.953484 15.953349 15.956407 15.954253 15.954269 15.955685 15.956124 15.955802 15.953660 15.954076 15.955620 15.955962 15.955707 15.954210 15.956906 1.801057 1.846862 1.975655 1.934456 1.931622 1.662486 1.524427 1.678892 1.672829 1.610091 1.579498 1.651467 1.700332 1.699702 1.671182 1.678680 1.623123 1.492053 1.547418 1.450461 1.573501 1.424705 1.522994 1.370122 1.399218 1.281075 1.316368 1.310665 1.488382 1.336353 1.406807 1.347919 1.371171 1.188087 1.448865 1.144225 1.359920 1.417958 1.177669 1.251330 1.123517 1.036908 1.132255 1.307218 1.318378 1.299629 1.182874 1.370509 1.444132 1.357789 1.387619 1.376077 1.683147 1.214375 1.547024 1.741520 1.171709 1.374569 1.961195 1.830869 1.697233 1.813518 1.567606 1.399868 1.600585 1.694852 1.408808 1.685382 1.998090 1.704870 1.392741 1.548158 1.172736 1.803883 1.326015 1.851406 1.234883 1.456556 1.241336 1.331434 1.474440 1.724830 1.253591 1.262077 1.239536 1.208758 1.600631 1.488269 1.417440 1.570917 1.393586 1.721784 1.201736 1.444292 0.987226 1.234638 1.773899 1.307784 1.320585 1.253009 1.090903 1.167434 1.883223 1.240614 1.544972 1.597868 1.394220 1.425135 1.378837 1.378557 1.430123 1.429026 1.640545 1.540892 1.739638 1.722468 1.727310 1.994821 1.702421 1.572933 1.674926 1.682048 2.035467 1.562584 1.453922 1.714173 2.040149 1.596372 1.831456 1.534534 1.602119 1.571951 2.301355 1.600828 1.650122 1.630812 1.957051 1.751362 2.098733 1.862714 2.265612 1.931167 1.970344 2.436360 2.054874 2.516086 2.318989 2.006307 1.832619 1.848429 2.602229 1.767332 2.047632 2.032864 2.190514 2.098819 2.722419 2.003113 2.444327 2.473891 2.092590 2.166145 3.168513 2.588695 2.344023 2.235253 3.056345 2.089160 1.818995 2.444073 2.586783 2.149392 2.079488 2.135982 2.286205 2.286702 2.110769 2.229718 2.097387 2.499665 2.387197 2.490122 2.216384 2.349679 2.287081 2.439621 2.389151 2.290159 2.505936 2.635921 2.712111 2.643990 2.871420 2.791695 2.779035 2.844145 2.864737 2.896175 2.903631 2.763268 2.631523 2.879210 2.874270 2.799795 2.976800 2.849514 2.809526 2.912349 2.534616 2.717349 2.642000 2.684968 2.664413 2.716956 2.680642 2.604008 2.747842 2.601271 2.915698 2.899151 2.725874 2.917934 2.730165 2.891106 3.084758 2.849454 2.795141 3.799357 3.900425 3.422785 3.592799 2.955104 4.049711 4.312320 57.409444 57.416280 57.405955 57.400786 57.411505 57.406350 57.395481 57.404655 57.405901 57.402713 57.398171 57.400345 57.400677 57.395059 57.391926 57.398781 57.398567 57.389810 57.382339 57.380921 80.069863 80.071190 80.068074 80.067309 80.069394</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.039509134514D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32963.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T12:23:38.000+01:00</scalar>
               </property>
               <property>
                  <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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.159277 0.124640 -0.063403 0.016802 0.010966 0.218566 -0.173113 0.129250 0.300239 -0.074722 0.347097 -0.657460 -0.368372 -0.368088 -0.385993 -0.385922 -0.356852 -0.232025 -0.231981 -0.210467 -0.235797 -0.235769 -0.235545 -0.244057 -0.677400 0.253565 0.253627 0.312599 0.249298 0.249243 0.238777 0.238709 0.254251 0.238369 0.238375 0.232228 0.232227 0.238349 0.233864 0.228368 0.228368 0.228466</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.99618 -9.99320 -9.97870 -9.96689 -9.96378 -9.95555 -9.95001 -9.94079 -9.93550 -9.93355 -9.93317 -9.93283 -9.93137 -9.92595 -9.91163 -9.91144 -9.91096 -9.91008 -9.90726 -9.89157 -0.94756 -0.89807 -0.87666 -0.82176 -0.81013 -0.80263 -0.78290 -0.74367 -0.70838 -0.70217 -0.68873 -0.67980 -0.67669 -0.63701 -0.62836 -0.59191 -0.57560 -0.57198 -0.56305 -0.55240 -0.54242 -0.51313 -0.49950 -0.49410 -0.48131 -0.45945 -0.45058 -0.44455 -0.43367 -0.42397 -0.41802 -0.40902 -0.40631 -0.39958 -0.39574 -0.39174 -0.38667 -0.38174 -0.37811 -0.36963 -0.36833 -0.35047 -0.34444 -0.33691 -0.33347 -0.33197 -0.32415 -0.31911 -0.31283 -0.30510 -0.28383 -0.26875 -0.26401 -0.25431 -0.25065 -0.24042 -0.22921 -0.22490 -0.19187 -0.18046 -0.17725</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.12638 -0.08143 -0.06465 -0.06306 -0.05043 -0.03924 -0.02348 0.02229 0.05726 0.06505 0.07213 0.08931 0.08962 0.09472 0.10435 0.10954 0.11925 0.12081 0.12195 0.12535 0.12626 0.12800 0.13535 0.13753 0.14094 0.14479 0.15121 0.15360 0.16237 0.16904 0.17186 0.18188 0.18759 0.19039 0.19622 0.19731 0.20097 0.20791 0.21256 0.21771 0.22736 0.22913 0.24125 0.24623 0.24774 0.25041 0.25287 0.25785 0.26316 0.26927 0.27394 0.27927 0.28504 0.28746 0.29316 0.29541 0.30134 0.30499 0.31286 0.31784 0.32367 0.32847 0.33596 0.33735 0.34383 0.34684 0.34839 0.35155 0.35672 0.36270 0.36617 0.37348 0.37423 0.37547 0.38492 0.38802 0.39390 0.39912 0.40174 0.40627 0.41059 0.41568 0.42365 0.42982 0.43248 0.43844 0.44557 0.44828 0.46056 0.46364 0.47290 0.48394 0.49494 0.49993 0.51027 0.52405 0.52460 0.53769 0.54905 0.55429 0.56017 0.56958 0.57639 0.58250 0.58504 0.59964 0.60470 0.61857 0.62137 0.63099 0.63696 0.64397 0.65321 0.65636 0.66267 0.67471 0.68165 0.69193 0.70680 0.70978 0.72275 0.73006 0.74639 0.76226 0.78890 0.80065 0.81128 0.83525 0.84530 0.87491 0.88088 0.89258 0.89861 0.91410 0.92189 0.92703 0.93934 0.94522 0.95467 0.96786 0.98010 0.98828 0.99369 1.02488 1.03539 1.05993 1.07066 1.07563 1.09101 1.10323 1.11888 1.12258 1.13643 1.14634 1.15454 1.16939 1.18867 1.19155 1.21225 1.23488 1.23782 1.27521 1.28290 1.29573 1.33794 1.36180 1.37415 1.43319 1.47975 1.49190 1.49572 1.50566 1.56025 22.26971 22.36578 22.41421 22.47628 22.48530 22.52946 22.54837 22.55339 22.56603 22.57297 22.59408 22.59889 22.63767 22.64907 22.65877 22.66431 22.68600 22.72095 22.75317 22.77795 31.48363 31.49751 31.54017 31.55535 31.58171</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                         units="nonsi:debye">-2.7235609 -0.6899678 0.0491016</array>
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                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258137</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H17N5)]</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="0.88155"
                        y3="-1.17009"
                        z3="-0.17526"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6710"
                        y3="1.59724"
                        z3="0.38183"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.25216"
                        y3="-0.9760"
                        z3="-0.2160"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.30701"
                        y3="1.21744"
                        z3="0.35037"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.58594"
                        y3="-0.75698"
                        z3="-0.20449"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37775"
                        y3="-0.56645"
                        z3="-0.08644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.47089"
                        y3="0.83061"
                        z3="0.15359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07262"
                        y3="-0.39444"
                        z3="-0.06594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.57673"
                        y3="-1.45266"
                        z3="-0.1819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.86865"
                        y3="1.0075"
                        z3="0.27008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.75159"
                        y3="1.59621"
                        z3="0.19294"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0644"
                        y3="-2.6361"
                        z3="-0.31972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.86998"
                        y3="-2.17266"
                        z3="-1.37069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44794"
                        y3="-1.57294"
                        z3="0.93213"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.85609"
                        y3="2.68827"
                        z3="1.09845"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84561"
                        y3="1.32932"
                        z3="-0.67474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.10723"
                        y3="1.7512"
                        z3="0.48332"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.01856"
                        y3="-2.98936"
                        z3="-1.44555"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5905"
                        y3="-2.39816"
                        z3="0.85858"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.41639"
                        y3="-0.17791"
                        z3="-0.02782"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.02976"
                        y3="3.46726"
                        z3="1.15929"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.01699"
                        y3="2.11412"
                        z3="-0.61755"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.88111"
                        y3="-3.10701"
                        z3="-0.33015"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.12004"
                        y3="3.18147"
                        z3="0.30414"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.82569"
                        y3="0.01256"
                        z3="-0.02465"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.07826"
                        y3="-2.92586"
                        z3="-1.3846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.25346"
                        y3="-3.16827"
                        z3="0.19708"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.04981"
                        y3="-2.88412"
                        z3="0.10341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.21206"
                        y3="-2.07738"
                        z3="-2.24223"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.23118"
                        y3="-1.01322"
                        z3="1.84804"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.99983"
                        y3="2.92126"
                        z3="1.73869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.78083"
                        y3="0.52177"
                        z3="-1.40964"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.02351"
                        y3="2.80905"
                        z3="0.76573"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.24014"
                        y3="-3.53058"
                        z3="-2.37164"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.25408"
                        y3="-2.48336"
                        z3="1.7256"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.0924"
                        y3="4.29946"
                        z3="1.86933"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.84606"
                        y3="1.89668"
                        z3="-1.30019"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.77112"
                        y3="-3.74295"
                        z3="-0.38821"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.03159"
                        y3="3.78789"
                        z3="0.34799"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.67949"
                        y3="1.06971"
                        z3="0.26512"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.40194"
                        y3="-0.03544"
                        z3="-0.96951"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.4419"
                        y3="-0.49961"
                        z3="0.74011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C20H17N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</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/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/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-8857.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=000258137-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258137</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000215 0.000055 0.149360 0.026775</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.857930e-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">1999.6699574831</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.881549"
                                 y3="-1.17009"
                                 z3="-0.175261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.670995"
                                 y3="1.597244"
                                 z3="0.381825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.252155"
                                 y3="-0.975995"
                                 z3="-0.216001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.307008"
                                 y3="1.217437"
                                 z3="0.350372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.585939"
                                 y3="-0.756978"
                                 z3="-0.204492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.377749"
                                 y3="-0.566448"
                                 z3="-0.086444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.470887"
                                 y3="0.830605"
                                 z3="0.153586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.07262"
                                 y3="-0.394441"
                                 z3="-0.065941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.576727"
                                 y3="-1.45266"
                                 z3="-0.181897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.868647"
                                 y3="1.007495"
                                 z3="0.270078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.751586"
                                 y3="1.596208"
                                 z3="0.192936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.064398"
                                 y3="-2.636096"
                                 z3="-0.319719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.869977"
                                 y3="-2.172664"
                                 z3="-1.370691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.447938"
                                 y3="-1.572938"
                                 z3="0.93213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.856085"
                                 y3="2.688266"
                                 z3="1.098446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.845611"
                                 y3="1.329321"
                                 z3="-0.674742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.107232"
                                 y3="1.751204"
                                 z3="0.48332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.018556"
                                 y3="-2.989356"
                                 z3="-1.44555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.590495"
                                 y3="-2.39816"
                                 z3="0.858582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.416386"
                                 y3="-0.177905"
                                 z3="-0.027824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.029755"
                                 y3="3.467259"
                                 z3="1.159288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.016992"
                                 y3="2.114123"
                                 z3="-0.617548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.881109"
                                 y3="-3.107014"
                                 z3="-0.330146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.120041"
                                 y3="3.181472"
                                 z3="0.304141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.825691"
                                 y3="0.012562"
                                 z3="-0.024648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.078262"
                                 y3="-2.925859"
                                 z3="-1.384595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.253464"
                                 y3="-3.168267"
                                 z3="0.197084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.049805"
                                 y3="-2.884115"
                                 z3="0.103407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.212056"
                                 y3="-2.077383"
                                 z3="-2.242227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.23118"
                                 y3="-1.013216"
                                 z3="1.848044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.999829"
                                 y3="2.921263"
                                 z3="1.738689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.780831"
                                 y3="0.521773"
                                 z3="-1.409636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.023505"
                                 y3="2.809049"
                                 z3="0.765725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.240136"
                                 y3="-3.53058"
                                 z3="-2.371641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.254081"
                                 y3="-2.483355"
                                 z3="1.725602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.092397"
                                 y3="4.299458"
                                 z3="1.869333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.846061"
                                 y3="1.896675"
                                 z3="-1.300185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.771118"
                                 y3="-3.742952"
                                 z3="-0.388209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.031587"
                                 y3="3.787891"
                                 z3="0.34799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.67949"
                                 y3="1.069715"
                                 z3="0.26512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.401939"
                                 y3="-0.03544"
                                 z3="-0.969506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.441903"
                                 y3="-0.499606"
                                 z3="0.740107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.830692 0.000000 2.378887 3.693419 0.000000 4.208366 3.655931 2.498927 0.000000 4.722584 5.481132 2.344067 2.416993 0.000000 1.399323 2.449633 3.655231 5.031898 5.967898 0.000000 2.437212 1.394175 4.154689 4.797567 6.271665 1.420580 0.000000 1.425564 2.476259 1.323641 2.786388 3.534691 2.456484 2.831670 0.000000 2.474472 3.830398 4.852471 6.483137 7.196407 1.493998 2.559049 3.801448 0.000000 2.431988 1.339650 2.466698 2.448699 4.142082 2.765990 2.349102 1.456001 4.257610 0.000000 3.836844 2.429934 5.641000 6.072464 7.715874 2.577317 1.492611 4.319057 3.076796 3.668599 0.000000 1.484411 4.309072 2.748267 5.080675 4.897826 2.533308 3.820881 2.471018 2.897422 3.777623 5.109303 0.000000 3.163084 4.872377 5.385310 7.253274 7.678207 2.540859 3.646985 4.517579 1.420434 5.175214 4.082076 3.151169 0.000000 3.531867 4.481142 5.845135 7.331707 8.154807 2.517180 3.208096 4.777075 1.419342 5.072460 3.327882 3.877362 2.448815 0.000000 4.899376 2.844294 6.422515 6.380178 8.303678 3.765980 2.502486 5.127729 4.343338 4.169510 1.422483 6.236124 5.452107 4.305324 0.000000 4.515336 3.681662 6.535111 7.226571 8.698552 3.167077 2.564012 5.246998 3.097157 4.818764 1.421613 5.580210 3.701365 3.341151 2.443377 0.000000 3.731133 2.443206 2.819161 1.319865 3.592778 4.223889 3.709335 2.444566 5.713732 1.460366 4.869955 4.905756 6.603537 6.489319 5.088318 6.079098 0.000000 4.487113 6.163521 6.699793 8.636338 8.975582 3.832951 4.862094 5.878518 2.457056 6.542396 5.031625 4.250035 1.411320 2.825811 6.329190 4.390333 7.982401 0.000000 4.751438 5.860960 7.071007 8.700654 9.382459 3.817064 4.544656 6.077870 2.455978 6.461196 4.447431 4.807602 2.825011 1.411325 5.379353 4.098786 7.887813 2.446559 0.000000 3.674404 4.164963 1.424006 1.449819 1.316963 4.810211 4.993540 2.354056 6.129122 2.825755 6.421845 4.166981 6.730581 7.070118 6.987654 7.444920 2.386758 8.074191 8.356159 0.000000 6.211628 4.218644 7.816413 7.716485 9.691969 4.985557 3.809355 6.515224 5.302421 5.552970 2.463409 7.496699 6.289246 5.078750 1.409976 2.822827 6.408150 6.962269 5.899830 8.375051 0.000000 5.914167 4.821113 7.908892 8.427923 10.031457 4.551002 3.849276 6.609125 4.343573 6.054193 2.461135 6.962313 4.853189 4.296260 2.818474 1.411141 7.217907 5.265734 4.766713 8.759168 2.441876 0.000000 5.143790 6.584725 7.445652 9.284893 9.755176 4.334443 5.231487 6.547881 2.840606 7.095713 5.189295 4.967888 2.449571 2.449634 6.302925 4.568596 8.549908 1.414909 1.414215 8.804516 6.794430 5.230806 0.000000 6.646941 5.046765 8.479643 8.653018 10.486951 5.310764 4.343451 7.160528 5.308470 6.371163 2.852193 7.817398 6.044388 5.078850 2.449422 2.452111 7.369616 6.507980 5.632062 9.179662 1.414805 1.413989 6.324908 0.000000 6.062522 6.368416 3.712684 2.817113 1.470211 7.226937 7.344455 4.770644 8.530664 5.064488 8.724962 6.347831 9.066515 9.456713 9.153904 9.782155 4.136163 10.389402 10.727936 2.416824 10.510302 11.060374 11.156193 11.399962 0.000000 2.141007 4.872840 3.145376 5.531891 5.139634 3.061370 4.344754 3.022528 3.265848 4.339807 5.562889 1.103683 3.042961 4.430767 6.803990 5.831572 5.429617 4.097763 5.206496 4.531573 8.013682 7.207731 5.073464 8.195955 6.596720 0.000000 2.127403 4.787333 3.737492 5.974037 5.866078 2.692263 4.064179 3.327555 2.537032 4.477849 5.169184 1.099047 2.821019 3.222257 6.289804 5.531062 5.694481 3.665566 3.975760 5.130572 7.465626 6.841350 4.168503 7.710914 7.304862 1.800212 0.000000 2.092931 4.696936 2.277847 4.688143 4.138086 3.361643 4.489493 2.495531 3.909245 3.899388 5.876384 1.100716 4.247802 4.757695 6.877318 6.505663 4.769556 5.300814 5.711342 3.597430 8.201022 7.893553 5.950915 8.654400 5.587148 1.777579 1.821087 0.000000 3.078752 4.892281 5.024722 6.930907 7.218627 2.761592 3.840006 4.284578 2.183626 5.031787 4.440313 3.031574 1.096136 3.443604 5.855449 4.090372 6.383019 2.174818 3.921082 6.339634 6.754065 5.298676 3.440936 6.526555 8.595982 2.588629 3.047624 4.097872 0.000000 3.715838 4.169762 5.859064 7.068715 8.086156 2.716073 3.060963 4.750675 2.177632 4.835476 3.127057 4.265416 3.440210 1.095067 3.795203 3.497064 6.164668 3.920823 2.178266 6.957497 4.602908 4.364461 3.442494 4.852509 9.305166 5.006053 3.680132 4.987069 4.347572 0.000000 4.893052 2.527006 6.090058 5.743950 7.789592 3.985251 2.676412 4.867291 4.811722 3.747997 2.170314 6.275533 6.031044 4.790136 1.094245 3.430137 4.451173 7.010710 5.981839 6.485429 2.180463 3.912365 6.994425 3.444032 8.532799 6.947100 6.405440 6.758463 6.393684 4.124113 0.000000 4.218899 4.034981 6.329691 7.336146 8.549293 2.951248 2.806222 5.118686 2.618319 4.967395 2.186777 5.093706 2.844497 3.159509 3.440832 1.093800 6.305876 3.519351 3.785020 7.361989 3.916276 2.165889 3.942589 3.435770 9.719195 5.174881 5.040326 6.101182 3.147995 3.642909 4.340676 0.000000 4.615948 2.673977 3.916966 2.086415 4.497103 4.867104 4.061986 3.443574 6.342104 2.196579 4.959896 5.887775 7.302596 7.011861 4.892412 6.221821 1.098089 8.661278 8.418352 3.389946 6.101646 7.208673 9.158298 7.168124 4.785567 6.426275 6.612472 5.813680 7.131968 6.587324 4.140829 6.607128 0.000000 5.233000 7.012353 7.302228 9.322682 9.502053 4.711843 5.750256 6.586122 3.446688 7.326150 5.922566 4.851752 2.173286 3.921077 7.254733 5.162727 8.737112 1.095292 3.440853 8.680797 7.841012 5.961797 2.181274 7.279127 10.926258 4.470851 4.351420 5.875990 2.498327 5.016060 7.971202 4.190224 9.448130 0.000000 5.631398 6.535549 7.898451 9.427585 10.175050 4.688709 5.269357 6.899299 3.445157 7.196692 5.025374 5.700253 3.920142 2.172696 5.734926 4.720375 8.582755 3.440751 1.095138 9.141477 6.101598 5.165595 2.180403 5.841985 11.491489 6.188943 4.808683 6.521588 5.016213 2.503683 6.308742 4.585954 9.049539 4.348812 0.000000 7.063184 4.865980 8.510720 8.158265 10.255818 5.905203 4.674296 7.242608 6.292191 6.164949 3.451904 8.376921 7.340329 5.981531 2.172251 3.918537 6.844708 8.007541 6.791745 8.945826 1.095739 3.437316 7.766312 2.180773 10.969645 8.954756 8.352133 9.009132 7.816950 5.382068 2.509050 5.011947 6.390894 8.906019 6.883075 0.000000 6.593635 5.775528 8.660762 9.325469 10.819845 5.244612 4.732029 7.391936 4.812188 6.952961 3.448980 7.512713 5.041980 4.772048 3.914078 2.171375 8.152111 5.218640 4.968131 9.576832 3.437253 1.095734 5.187390 2.179833 11.891454 7.639474 7.341703 8.507584 5.466861 5.021595 5.007798 2.483447 8.187214 5.760391 5.356350 4.346786 0.000000 6.214307 7.663370 8.488735 10.371274 10.780465 5.429819 6.301028 7.625820 3.936005 8.190639 6.161326 5.939955 3.442048 3.442299 7.215825 5.433013 9.644362 2.181135 2.181014 9.861525 7.577218 5.909876 1.095402 6.989342 12.195165 5.989630 5.091096 6.892335 4.344931 4.347824 7.947206 4.815852 10.247752 2.514560 2.514380 8.520268 5.713380 0.000000 7.734374 6.108970 9.572517 9.685897 11.562566 6.388052 5.439055 8.254271 6.299223 7.439751 3.947901 8.881130 6.962604 5.979544 3.443279 3.445147 8.390875 7.293844 6.372180 10.253437 2.183653 2.182468 7.023047 1.095711 12.449378 9.241566 8.737429 9.732502 7.463208 5.757002 4.352029 4.338511 8.125093 8.010350 6.467678 2.517269 2.515472 7.571224 0.000000 6.231114 6.032737 4.020327 2.378605 2.180183 7.252948 7.155243 4.845266 8.644496 4.811248 8.447807 6.753098 9.288826 9.525674 8.727553 9.574878 3.643222 10.651504 10.855918 2.600771 10.040776 10.783535 11.372144 11.004132 1.105854 7.075304 7.697982 6.090395 8.858189 9.286780 8.035644 9.623031 4.079475 11.247853 11.588800 10.416070 11.660719 12.438048 12.022673 0.000000 6.665864 7.056724 4.321241 3.590317 2.098504 7.847631 7.999547 5.417283 9.123885 5.765553 9.370196 6.881138 9.523503 10.148901 9.869448 10.342231 4.873121 10.841538 11.391135 3.133782 11.208073 11.624822 11.711128 12.030242 1.107756 6.965322 7.891529 6.157226 8.943727 10.084226 9.309464 10.207498 5.502075 11.288744 12.211417 11.703907 12.403867 12.738401 13.074641 1.807651 0.000000 6.657754 7.097207 4.323780 3.595511 2.098359 7.863499 8.045229 5.430467 9.115596 5.792535 9.445214 6.808847 9.693591 9.949767 9.835828 10.544179 4.890957 10.972564 11.195193 3.137987 11.205684 11.831360 11.668531 12.141621 1.107648 7.134213 7.687020 5.930092 9.288418 9.749864 9.163097 10.496137 5.519972 11.531511 11.903886 11.630892 12.684597 12.686618 13.195618 1.808219 1.771955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H17N5</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="0.867979"
                                 y3="-1.156969"
                                 z3="0.026139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.615511"
                                 y3="1.662325"
                                 z3="0.051708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.234906"
                                 y3="-0.938722"
                                 z3="-0.069408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.256985"
                                 y3="1.337739"
                                 z3="0.063707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.564874"
                                 y3="-0.686672"
                                 z3="-0.118068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.400451"
                                 y3="-0.566289"
                                 z3="0.009255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.514956"
                                 y3="0.849398"
                                 z3="-0.018404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.04689"
                                 y3="-0.356954"
                                 z3="-0.022614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.585412"
                                 y3="-1.472354"
                                 z3="0.092588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.821966"
                                 y3="1.080028"
                                 z3="0.04394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.807648"
                                 y3="1.589422"
                                 z3="-0.114308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.073773"
                                 y3="-2.620942"
                                 z3="0.159965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.872912"
                                 y3="-2.408505"
                                 z3="-0.936295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4490"
                                 y3="-1.392746"
                                 z3="1.216158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.925265"
                                 y3="2.831352"
                                 z3="0.569238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.90153"
                                 y3="1.146942"
                                 z3="-0.907162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.049418"
                                 y3="1.869049"
                                 z3="0.102893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.008502"
                                 y3="-3.241666"
                                 z3="-0.846283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.578424"
                                 y3="-2.233944"
                                 z3="1.309022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.387011"
                                 y3="-0.102159"
                                 z3="-0.044757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.111053"
                                 y3="3.590186"
                                 z3="0.491056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.085141"
                                 y3="1.910823"
                                 z3="-0.990043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.863469"
                                 y3="-3.159095"
                                 z3="0.278075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.200829"
                                 y3="3.131575"
                                 z3="-0.285951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.79291"
                                 y3="0.121411"
                                 z3="-0.096803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.087008"
                                 y3="-3.106644"
                                 z3="-0.831011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.274132"
                                 y3="-3.057804"
                                 z3="0.774483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.065157"
                                 y3="-2.769718"
                                 z3="0.614498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.220971"
                                 y3="-2.469975"
                                 z3="-1.815332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.236751"
                                 y3="-0.66672"
                                 z3="2.007997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.069705"
                                 y3="3.193992"
                                 z3="1.147063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.827373"
                                 y3="0.216032"
                                 z3="-1.476641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.950016"
                                 y3="2.959844"
                                 z3="0.180891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.225922"
                                 y3="-3.951526"
                                 z3="-1.651573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.236215"
                                 y3="-2.16351"
                                 z3="2.181763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.183594"
                                 y3="4.540631"
                                 z3="1.031458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.913981"
                                 y3="1.555837"
                                 z3="-1.612651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.743363"
                                 y3="-3.807749"
                                 z3="0.348355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.121826"
                                 y3="3.721667"
                                 z3="-0.350281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.63109"
                                 y3="1.211987"
                                 z3="-0.010947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.36514"
                                 y3="-0.095827"
                                 z3="-1.020103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.421124"
                                 y3="-0.227612"
                                 z3="0.746058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N5/c1-21-20-22-13-16-19(24-20)25(2)18(15-11-7-4-8-12-15)17(23-16)14-9-5-3-6-10-14/h3-13H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,24,23,21,22,18,19,15,16,13,14,17,11,9,10,7,6,8,20,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2/rA:42NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3;s6;s2s8;s7;s1;s9;s9;s11;s11;s4s10;s13;s14;s3s4s5;s15;s16;s18s19;s21s22;s5;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3666716 0.1417601 0.1072083</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= 17020 NPrTT= 88147 LenC2= 14426 LenP2D= 45393.</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= 284 RedAO= T EigKep= 6.24D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 269 269 269 269 270 MxSgAt= 42 MxSgA2= 42.</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">-1044.26485788936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.26750916755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002651278197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.02414854960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.243360617957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.23144573583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207297186238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.56998361460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338537878770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.61401901954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044035404933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64313889309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029119873552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64515279131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002013898217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64665604265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001503251342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64673533666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079294015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64675387215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018535488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64676096281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007090660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64697671678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215753970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698114507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004428286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64693585807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045286998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698608256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050224487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698913750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003054940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698914946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698915037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698915059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698915058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.64698915059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1044.64698915</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.039509559617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.427013207012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.343186700761e+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=      264478 IEndB=      264478 NGot=   402653184 MDV=   402486287</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486287 LenY=   402405190</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652476 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.70D+03 5.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.68D+03 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.42D+00 2.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.33D-03 3.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 6.81D-07 7.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 7.10D-11 8.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 7.67D-15 5.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 621 with 129 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 308.63 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">511.266 -4.294 267.558 -1.100 22.078 147.051</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1277.133 -50.121 545.751 -8.959 77.340 290.315</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">PT7677.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T12:55:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-14.09096 -14.02734 -14.01075 -13.99317 -13.97358 -9.99617 -9.99319 -9.97869 -9.96687 -9.96377 -9.95554 -9.95001 -9.94079 -9.93550 -9.93356 -9.93318 -9.93284 -9.93137 -9.92594 -9.91162 -9.91143 -9.91096 -9.91007 -9.90725 -9.89157 -0.94756 -0.89806 -0.87666 -0.82176 -0.81013 -0.80264 -0.78288 -0.74367 -0.70838 -0.70217 -0.68873 -0.67981 -0.67669 -0.63701 -0.62836 -0.59191 -0.57559 -0.57198 -0.56305 -0.55239 -0.54242 -0.51313 -0.49951 -0.49408 -0.48132 -0.45943 -0.45057 -0.44455 -0.43367 -0.42397 -0.41801 -0.40901 -0.40631 -0.39958 -0.39573 -0.39174 -0.38667 -0.38174 -0.37812 -0.36963 -0.36833 -0.35047 -0.34444 -0.33691 -0.33347 -0.33198 -0.32415 -0.31911 -0.31283 -0.30510 -0.28383 -0.26876 -0.26400 -0.25431 -0.25064 -0.24041 -0.22921 -0.22490 -0.19186 -0.18045 -0.17725</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.12637 -0.08143 -0.06464 -0.06306 -0.05041 -0.03923 -0.02348 0.02229 0.05727 0.06503 0.07214 0.08932 0.08962 0.09474 0.10435 0.10955 0.11927 0.12080 0.12196 0.12535 0.12627 0.12801 0.13535 0.13753 0.14094 0.14481 0.15121 0.15362 0.16239 0.16903 0.17189 0.18189 0.18763 0.19040 0.19624 0.19733 0.20098 0.20795 0.21255 0.21772 0.22738 0.22915 0.24127 0.24624 0.24778 0.25047 0.25290 0.25787 0.26320 0.26928 0.27405 0.27929 0.28505 0.28747 0.29318 0.29542 0.30135 0.30502 0.31290 0.31786 0.32367 0.32848 0.33601 0.33736 0.34386 0.34686 0.34841 0.35152 0.35673 0.36276 0.36615 0.37351 0.37428 0.37547 0.38491 0.38802 0.39393 0.39912 0.40177 0.40628 0.41058 0.41571 0.42366 0.42982 0.43248 0.43843 0.44555 0.44829 0.46059 0.46364 0.47287 0.48394 0.49496 0.49992 0.51026 0.52407 0.52458 0.53768 0.54907 0.55429 0.56016 0.56958 0.57639 0.58249 0.58502 0.59965 0.60474 0.61853 0.62137 0.63097 0.63698 0.64398 0.65321 0.65635 0.66265 0.67470 0.68165 0.69191 0.70682 0.70978 0.72278 0.73006 0.74639 0.76227 0.78895 0.80068 0.81128 0.83527 0.84530 0.87493 0.88086 0.89258 0.89862 0.91411 0.92187 0.92703 0.93935 0.94522 0.95469 0.96789 0.98011 0.98830 0.99369 1.02488 1.03541 1.06000 1.07064 1.07564 1.09100 1.10323 1.11888 1.12261 1.13643 1.14632 1.15455 1.16941 1.18868 1.19175 1.21226 1.23489 1.23782 1.27523 1.28295 1.29575 1.33796 1.36180 1.37413 1.43318 1.47975 1.49192 1.49573 1.50569 1.56022 22.26971 22.36579 22.41422 22.47629 22.48530 22.52945 22.54837 22.55339 22.56603 22.57298 22.59408 22.59889 22.63768 22.64907 22.65878 22.66432 22.68600 22.72095 22.75316 22.77796 31.48363 31.49751 31.54018 31.55536 31.58172</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.183789 0.025873 -0.060623 -0.026950 -0.019080 0.220187 -0.047288 0.137789 0.250022 -0.033857 0.297803 -0.627004 -0.370148 -0.365581 -0.381423 -0.374289 -0.348830 -0.233076 -0.213542 -0.179000 -0.240748 -0.238131 -0.232836 -0.245240 -0.683590 0.247089 0.252428 0.297859 0.253430 0.259532 0.261529 0.248039 0.258246 0.236212 0.235801 0.227602 0.226935 0.236973 0.229515 0.244494 0.228981 0.228685</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.183789 0.025873 -0.060623 -0.026950 -0.019080 0.220187 -0.047288 0.137789 0.250022 -0.033857 0.297803 0.170372 -0.116718 -0.106049 -0.119894 -0.126250 -0.090585 0.003136 0.022259 -0.179000 -0.013145 -0.011196 0.004137 -0.015726 0.018570</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">-2.71196074e+00 -7.08853106e-01 2.00327383e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.11265619e+02 -4.29434343e+00 2.67558227e+02 -1.10034847e+00 2.20780237e+01 1.47051238e+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">-9.5039 -3.8194 -0.0009 0.0004 0.0005 6.5257 27.7399 38.8597 41.2482</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">27.7110 38.7962 41.0228 62.9920 66.5477 75.6017 91.9048 99.8012 117.7519 126.5553 179.4597 186.3099 207.4137 233.3597 238.2242 247.9158 269.7090 306.1833 326.0971 339.3185 375.2928 401.0483 404.0591 441.4670 449.1808 479.5527 493.8695 530.2898 542.5523 550.4769 589.9465 611.4023 613.0116 618.6430 647.7102 658.1064 687.5706 698.6180 703.6886 716.5017 724.4133 767.1672 772.9492 793.4570 802.2634 836.6453 849.6819 859.9042 906.4848 924.1886 926.1859 934.1452 976.8939 983.9266 988.3602 989.1189 994.9553 999.5389 1003.4522 1008.4220 1025.2892 1035.8672 1046.6952 1083.0293 1084.3081 1084.7408 1087.1549 1116.3739 1128.5074 1150.6281 1172.9817 1176.3723 1191.5953 1193.6252 1201.4788 1244.9952 1304.0305 1313.2970 1317.3011 1321.5066 1351.8725 1370.7320 1373.5680 1385.5912 1394.3570 1420.2285 1427.6004 1435.5619 1442.0257 1450.4837 1456.1610 1467.9505 1480.2560 1484.0688 1495.3073 1502.4347 1515.8420 1522.8515 1582.9112 1583.7061 1599.7929 1609.0157 1612.2704 2952.6182 3008.2209 3033.1118 3057.1287 3098.5132 3110.2080 3126.0624 3128.3379 3135.7802 3136.7446 3141.2336 3146.5844 3152.6948 3156.8576 3162.9339 3170.9538 3171.1380</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.4280 4.2048 4.1905 4.6093 3.6576 4.0041 2.8236 1.2263 3.1256 1.3602 4.4385 4.0639 4.8347 5.6038 4.5479 6.4268 4.5015 4.3393 3.5335 5.7388 5.3509 2.8453 2.8492 5.2248 4.0930 5.0401 4.0321 6.1989 7.4310 6.3028 5.3890 5.5767 6.1824 6.4124 6.8155 7.5078 6.5053 1.8737 1.9617 3.8936 6.0490 2.2229 2.1192 8.2334 6.8498 5.0810 1.2512 1.2457 5.8825 1.4375 1.4854 1.4116 1.4012 1.4740 4.9426 5.6015 1.3398 4.5840 1.3510 4.9583 2.8157 2.0960 3.6617 1.6484 1.3546 1.6318 1.9515 1.3399 2.7742 2.3988 1.0537 1.0541 1.1507 1.1178 4.8030 3.4755 3.3437 1.6618 1.6890 1.3706 3.7523 6.4842 5.2367 4.1739 1.2920 1.5956 1.7233 2.1530 1.4896 1.1102 2.4132 1.0496 2.7506 2.1839 1.9474 2.3911 5.4547 5.4788 5.9507 6.0145 8.2033 6.0387 6.4294 1.0314 1.0349 1.0973 1.1023 1.0984 1.0924 1.0848 1.0865 1.0874 1.0889 1.1033 1.0923 1.0934 1.0967 1.0950 1.1017 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0020 0.0037 0.0042 0.0108 0.0095 0.0135 0.0141 0.0072 0.0255 0.0128 0.0842 0.0831 0.1225 0.1798 0.1521 0.2327 0.1929 0.2397 0.2214 0.3893 0.4440 0.2696 0.2741 0.6000 0.4866 0.6829 0.5794 1.0271 1.2888 1.1253 1.1051 1.2282 1.3688 1.4459 1.6847 1.9158 1.8120 0.5388 0.5723 1.1777 1.8703 0.7708 0.7460 3.0541 2.5975 2.0955 0.5322 0.5427 2.8480 0.7234 0.7507 0.7257 0.7879 0.8408 2.8447 3.2289 0.7814 2.6983 0.8015 2.9708 1.7440 1.3251 2.3636 1.1392 0.9383 1.1313 1.3590 0.9838 2.0816 1.8711 0.8542 0.8595 0.9627 0.9383 4.0851 3.1739 3.3501 1.6887 1.7268 1.4103 4.0403 7.1781 5.8211 4.7213 1.4800 1.8962 2.0693 2.6141 1.8250 1.3762 3.0148 1.3326 3.5510 2.8339 2.5655 3.1801 7.3846 7.4860 8.7847 8.8879 12.3700 9.2112 9.8468 5.2977 5.5177 5.9476 6.0697 6.2134 6.2258 6.2460 6.2647 6.2998 6.3123 6.4141 6.3718 6.4032 6.4393 6.4539 6.5264 6.5171</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1312 0.0286 0.3192 0.1178 0.0629 0.2715 0.8216 0.4228 6.5535 2.7775 0.8064 4.5042 4.2693 1.9016 3.6201 0.8614 1.1678 5.3816 1.4025 1.3523 2.6749 0.7176 0.3304 3.1204 0.3928 3.4070 13.5570 4.8536 5.8822 9.3963 19.2840 9.5105 4.3755 2.0270 5.2601 0.2945 6.6824 42.1210 53.3005 11.5858 11.0912 67.1501 14.2167 5.0782 5.3811 12.0655 0.5790 0.5303 22.6097 0.4706 13.3302 3.0290 1.0638 0.0416 1.3185 0.2232 0.8879 47.3958 1.6600 29.2168 3.6850 1.0601 10.4785 4.2556 1.3261 12.0190 11.8549 2.2627 2.8050 8.3371 0.3385 0.0591 6.8028 2.2256 39.2389 32.6168 74.5974 12.9002 12.8562 5.1241 8.9149 0.3635 7.5188 6.9112 35.6321 137.0835 41.5843 23.6369 23.2732 27.9188 63.2268 12.7390 102.6697 20.4527 36.0650 147.4798 31.4991 97.0142 2.2539 6.9045 67.0750 4.5600 4.2352 128.3338 28.2625 25.8407 23.7927 6.7973 16.7738 1.0986 2.7536 0.0765 9.8099 2.2336 10.7677 33.4989 21.3300 21.1869 24.6845 13.5989</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
