<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260046</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.55621"
                        y3="1.96189"
                        z3="-0.2688"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.30723"
                        y3="-0.29481"
                        z3="0.07232"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.2093"
                        y3="-1.76101"
                        z3="0.20791"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.31995"
                        y3="0.30737"
                        z3="0.31219"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.56131"
                        y3="0.64778"
                        z3="-0.14097"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.85798"
                        y3="-0.15435"
                        z3="0.11601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.90308"
                        y3="-1.5791"
                        z3="0.22887"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.11417"
                        y3="0.89594"
                        z3="-0.12926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.0704"
                        y3="-0.66117"
                        z3="0.02696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21489"
                        y3="-0.03476"
                        z3="1.35982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.13179"
                        y3="-0.13179"
                        z3="-1.08323"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.45528"
                        y3="1.72692"
                        z3="-0.32125"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.99945"
                        y3="-2.7507"
                        z3="0.41873"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.46988"
                        y3="-0.88373"
                        z3="0.01353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.91357"
                        y3="0.08932"
                        z3="0.20346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1710"
                        y3="0.08856"
                        z3="1.40296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25782"
                        y3="-0.01558"
                        z3="-1.03812"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.82131"
                        y3="1.49922"
                        z3="-0.33277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.32509"
                        y3="0.19009"
                        z3="-0.16471"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.63025"
                        y3="-0.13772"
                        z3="-0.18905"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.18352"
                        y3="-0.42415"
                        z3="-0.31909"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.55137"
                        y3="-1.06036"
                        z3="-0.7177"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.09762"
                        y3="1.02679"
                        z3="0.44142"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.92173"
                        y3="-0.81662"
                        z3="-0.61364"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.47124"
                        y3="1.26518"
                        z3="0.5406"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.38349"
                        y3="0.3461"
                        z3="0.01456"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.79763"
                        y3="-0.02035"
                        z3="2.28116"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.64812"
                        y3="-0.18963"
                        z3="-2.04177"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.04584"
                        y3="2.73316"
                        z3="-0.4495"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.40436"
                        y3="-2.66287"
                        z3="1.34126"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29643"
                        y3="-2.86682"
                        z3="-0.4207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5769"
                        y3="-3.69049"
                        z3="0.49357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.84406"
                        y3="-1.89951"
                        z3="0.14451"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.68863"
                        y3="0.1990"
                        z3="2.35731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.82821"
                        y3="0.02155"
                        z3="-1.96495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.51596"
                        y3="2.32568"
                        z3="-0.47091"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.40473"
                        y3="0.03127"
                        z3="-0.17671"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.93979"
                        y3="-1.28614"
                        z3="-0.96519"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.20091"
                        y3="-1.96763"
                        z3="-1.20724"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.38165"
                        y3="1.74271"
                        z3="0.85449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.63325"
                        y3="-1.53243"
                        z3="-1.02226"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.82914"
                        y3="2.17016"
                        z3="1.02993"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.45344"
                        y3="0.53363"
                        z3="0.09288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C22H17N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2548999999998</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/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4718.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=000260046.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">000260046</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 4 4 5 5 5 6 6 7 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">8 6 7 8 7 9 15 21 8 9 12 10 11 13 14 16 27 17 28 18 29 30 31 32 19 33 16 17 34 35 19 36 37 21 22 23 38 24 39 25 40 26 41 26 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2112 1.4567 1.4244 1.4525 1.319 1.4085 1.4273 1.2959 1.4683 1.4145 1.4129 1.4053 1.4022 1.4917 1.4171 1.392 1.0903 1.3952 1.0903 1.3849 1.0939 1.1013 1.1011 1.1056 1.3843 1.0904 1.4107 1.408 1.0913 1.0889 1.4127 1.0884 1.0913 1.4805 1.4068 1.4043 1.1045 1.3958 1.0889 1.3977 1.0935 1.3999 1.0889 1.3977 1.0893 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 6 7 7 15 8 8 9 2 2 10 2 2 3 1 1 2 3 3 5 6 6 16 6 6 17 5 5 18 7 7 7 30 30 31 9 9 19 4 4 16 10 10 15 11 11 15 12 12 19 14 14 18 21 21 22 4 4 20 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 8 8 9 21 9 12 12 10 11 11 3 13 13 2 5 5 5 14 14 16 27 27 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 16 17 17 15 34 34 15 35 35 19 36 36 18 37 37 22 23 23 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">119.9882 118.544 121.4677 119.9857 122.226 120.6757 119.7053 119.6189 119.3424 119.4168 121.2393 122.4706 117.9519 119.5773 118.7867 127.0018 114.2114 121.1864 118.8373 119.9763 119.3777 120.2962 120.3167 119.3092 120.3855 120.2992 119.9725 118.7325 121.295 111.7955 111.8735 111.091 107.5791 107.057 107.185 119.3077 118.9505 121.7419 116.9977 122.5097 120.3022 119.8506 120.5507 119.593 119.9062 119.8044 120.2673 120.2049 120.3793 119.4158 120.9197 119.9812 119.0991 118.6792 121.6739 119.6466 119.9454 125.3418 114.709 120.0188 120.3094 119.6716 120.0256 119.6433 120.3311 120.1551 119.9199 119.925 120.1704 119.7681 120.0615 119.9833 119.9562 120.0605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">7 7 8 8 6 6 8 8 6 6 7 7 9 9 7 7 21 21 15 15 9 9 12 12 8 8 12 12 8 8 9 9 2 2 11 11 2 2 10 10 2 2 2 3 3 3 3 3 5 5 6 6 27 27 6 6 28 28 5 5 29 29 9 9 33 33 4 4 17 17 4 4 16 16 12 12 36 36 22 22 23 23 21 21 23 23 21 21 22 22 20 20 39 39 20 20 40 40 22 22 41 41 23 23 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 6 6 6 7 7 7 7 8 8 8 8 7 7 9 9 15 15 21 21 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">10 11 10 11 3 13 3 13 1 5 1 5 2 13 5 14 16 17 20 38 1 2 1 2 3 14 3 14 18 29 18 29 16 27 16 27 17 28 17 28 30 31 32 30 31 32 19 33 19 33 15 34 15 34 15 35 15 35 19 36 19 36 18 37 18 37 10 34 10 34 11 35 11 35 14 37 14 37 4 38 4 38 24 39 24 39 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-84.3716 96.061 95.4821 -84.0853 179.4622 -0.711 -0.3872 179.4396 0.8024 -179.2867 -179.3461 0.5648 -0.07 -179.8941 0.3016 -179.7609 133.8902 -51.1148 178.8909 -1.8571 179.5651 -0.3371 -0.4584 179.6394 -0.0795 179.9837 179.944 0.0072 -179.9786 0.0078 -0.0019 179.9846 179.4804 -1.6342 -0.9604 177.925 -179.1284 1.7654 1.3127 -177.7935 62.4059 -58.3275 -178.0682 -117.7621 121.5045 1.7638 -179.9481 0.0618 -0.0098 180.0 -0.141 178.9952 -179.0262 0.11 -0.5597 -178.856 178.5473 0.251 -0.0009 179.9849 -179.987 -0.0012 0.0071 -179.9896 179.997 0.0003 175.9887 -3.1559 0.877 -178.2676 -175.3566 2.9317 -0.5223 177.766 -0.0018 179.995 -179.9877 0.0091 170.6056 -8.7227 -9.5916 171.0801 179.8401 -0.2981 0.0332 179.895 -179.7572 0.3493 0.0438 -179.8498 -0.092 179.9226 -179.9547 0.0599 -0.0622 179.9596 179.8306 -0.1476 0.0738 -179.9257 -179.9408 0.0597 0.0036 -179.9969 179.9817 -0.0188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 94125 LenC2= 13590 LenP2D= 42449.</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= 294 RedAO= T EigKep= 6.08D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 12 out of a maximum of 236</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="123">0.00097 0.00656 0.00896 0.01099 0.01133 0.01173 0.01397 0.01610 0.01671 0.01719 0.01732 0.01841 0.01887 0.01998 0.02000 0.02019 0.02026 0.02063 0.02070 0.02074 0.02077 0.02090 0.02096 0.02103 0.02104 0.02106 0.02109 0.02112 0.02120 0.02122 0.02127 0.02134 0.02140 0.02170 0.02193 0.03301 0.04292 0.04453 0.07296 0.07536 0.14295 0.15561 0.15964 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16024 0.16043 0.16110 0.16136 0.21156 0.21987 0.22002 0.22020 0.22346 0.22522 0.22844 0.22950 0.23580 0.23723 0.24247 0.24671 0.24969 0.24992 0.25003 0.25011 0.25108 0.25376 0.25952 0.27278 0.31720 0.33101 0.33254 0.33555 0.33575 0.34067 0.34368 0.34436 0.34663 0.34684 0.34770 0.34782 0.34790 0.34901 0.34926 0.34945 0.34954 0.34988 0.35039 0.35220 0.35649 0.37487 0.38700 0.40271 0.40664 0.41045 0.41371 0.41545 0.41658 0.42837 0.42982 0.43489 0.43784 0.44587 0.44950 0.45306 0.45558 0.45821 0.46035 0.46439 0.46801 0.47507 0.50092 0.59821 0.69818 0.87748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.31894179D-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">0.00248798 0.00000241 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000145 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.38777 2.75278 2.67656 2.72899 2.50399 2.66029 2.67953 2.47723 2.78555 2.70463 2.68259 2.67129 2.66827 2.85370 2.68857 2.65827 2.06975 2.66027 2.06887 2.65385 2.06915 2.08738 2.08738 2.07714 2.65429 2.06758 2.68810 2.69582 2.06755 2.07053 2.69167 2.06940 2.07055 2.78180 2.68740 2.69086 2.10111 2.66649 2.07415 2.65991 2.06871 2.67312 2.06999 2.68018 2.07042 2.07071 2.10751 2.04121 2.13446 2.06897 2.12374 2.09161 2.09239 2.09917 2.09137 2.09196 2.09926 2.15000 2.05903 2.07411 2.10735 2.18713 1.98869 2.13222 2.07103 2.07993 2.09201 2.08884 2.10201 2.09388 2.08526 2.10380 2.09351 2.06286 2.12681 1.95162 1.94795 1.88156 1.86540 1.90274 1.91430 2.09546 2.06017 2.12756 2.04994 2.15601 2.07543 2.10426 2.11391 2.06501 2.10053 2.08901 2.09269 2.09350 2.09708 2.09261 2.10481 2.08970 2.08868 2.08393 2.11761 2.08164 2.13399 2.12980 2.01916 2.10259 2.08544 2.09516 2.09699 2.06362 2.12258 2.09261 2.09525 2.09532 2.09878 2.09345 2.09096 2.09376 2.09451 2.09492 -1.39140 1.78694 1.75028 -1.35457 3.11714 -0.03502 -0.02454 3.10648 0.02438 -3.11249 -3.11713 0.02919 -0.00030 -3.13123 0.01770 -3.12934 2.56932 -0.63761 3.06957 -0.09622 3.13446 -0.01211 -0.01077 3.12585 -0.01078 3.13629 3.13446 -0.00166 -3.13549 0.00419 0.00246 -3.14105 -3.12667 -0.01243 -0.02198 3.09225 3.13753 0.01957 0.03286 -3.08510 1.14732 -0.94131 -3.04461 -2.00437 2.19018 0.08688 -3.13676 0.00442 -0.00045 3.14073 -0.01606 3.12177 -3.13009 0.00774 -0.00577 -3.10028 3.11194 0.01743 -0.00114 3.14013 -3.14075 0.00052 0.00177 -3.14074 -3.13940 0.00127 3.12185 -0.01609 0.04248 -3.09546 -3.10686 -0.01246 -0.03150 3.06290 -0.00098 3.14154 3.14094 0.00026 3.12622 0.00738 -0.01825 -3.13708 3.13806 -0.00356 -0.00072 3.14084 -3.13894 0.00201 -0.00021 3.14073 0.00099 -3.14095 -3.14057 0.00067 0.00087 3.14129 -3.14005 0.00037 -0.00033 -3.14155 -3.14157 0.00039 -0.00060 3.14063 -3.14103 0.00020</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">0.000041 0.000007 0.008490 0.002488</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.640705e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 4 4 5 5 5 6 6 7 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">8 6 7 8 7 9 15 21 8 9 12 10 11 13 14 16 27 17 28 18 29 30 31 32 19 33 16 17 34 35 19 36 37 21 22 23 38 24 39 25 40 26 41 26 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2636 1.4567 1.4164 1.4441 1.3251 1.4078 1.4179 1.3109 1.4741 1.4312 1.4196 1.4136 1.412 1.5101 1.4227 1.4067 1.0953 1.4078 1.0948 1.4044 1.0949 1.1046 1.1046 1.0992 1.4046 1.0941 1.4225 1.4266 1.0941 1.0957 1.4244 1.0951 1.0957 1.4721 1.4221 1.4239 1.1119 1.411 1.0976 1.4076 1.0947 1.4146 1.0954 1.4183 1.0956 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 6 7 7 15 8 8 9 2 2 10 2 2 3 1 1 2 3 3 5 6 6 16 6 6 17 5 5 18 7 7 7 30 30 31 9 9 19 4 4 16 10 10 15 11 11 15 12 12 19 14 14 18 21 21 22 4 4 20 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 8 8 9 21 9 12 12 10 11 11 3 13 13 2 5 5 5 14 14 16 27 27 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 16 17 17 15 34 34 15 35 35 19 36 36 18 37 37 22 23 23 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">120.7515 116.9529 122.2956 118.5431 121.6815 119.8406 119.8854 120.2737 119.8269 119.8607 120.2788 123.1858 117.9738 118.8377 120.7422 125.3135 113.9437 122.1671 118.6612 119.1709 119.8633 119.6816 120.4364 119.9707 119.4764 120.5389 119.9493 118.1934 121.8572 111.8194 111.6092 107.8052 106.8798 109.0192 109.6812 120.0609 118.0391 121.9 117.4529 123.5303 118.9135 120.5651 121.1181 118.3165 120.3513 119.6917 119.902 119.9485 120.1539 119.8976 120.5965 119.7312 119.6723 119.4003 121.3304 119.2691 122.2685 122.0287 115.6894 120.4695 119.4869 120.0436 120.1487 118.2365 121.6147 119.8979 120.049 120.0531 120.2512 119.9457 119.803 119.9636 120.0066 120.0298</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">7 7 8 8 6 6 8 8 6 6 7 7 9 9 7 7 21 21 15 15 9 9 12 12 8 8 12 12 8 8 9 9 2 2 11 11 2 2 10 10 2 2 2 3 3 3 3 3 5 5 6 6 27 27 6 6 28 28 5 5 29 29 9 9 33 33 4 4 17 17 4 4 16 16 12 12 36 36 22 22 23 23 21 21 23 23 21 21 22 22 20 20 39 39 20 20 40 40 22 22 41 41 23 23 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 6 6 6 7 7 7 7 8 8 8 8 7 7 9 9 15 15 21 21 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">10 11 10 11 3 13 3 13 1 5 1 5 2 13 5 14 16 17 20 38 1 2 1 2 3 14 3 14 18 29 18 29 16 27 16 27 17 28 17 28 30 31 32 30 31 32 19 33 19 33 15 34 15 34 15 35 15 35 19 36 19 36 18 37 18 37 10 34 10 34 11 35 11 35 14 37 14 37 4 38 4 38 24 39 24 39 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-79.7213 102.3842 100.2836 -77.6109 178.5991 -2.0065 -1.4061 177.9883 1.3969 -178.3323 -178.5981 1.6727 -0.0169 -179.4064 1.014 -179.2982 147.211 -36.5324 175.8732 -5.5128 179.5913 -0.6939 -0.6169 179.0979 -0.6176 179.6961 179.5914 -0.0948 -179.6502 0.2402 0.1407 -179.9689 -179.1452 -0.7125 -1.2596 177.1731 179.7675 1.1215 1.8827 -176.7634 65.7368 -53.9333 -174.4433 -114.8418 125.4881 4.9781 -179.7233 0.2534 -0.026 179.9507 -0.9204 178.8644 -179.3411 0.4437 -0.3306 -177.6328 178.3008 0.9987 -0.0654 179.9161 -179.9516 0.0299 0.1015 -179.9513 -179.8742 0.0729 178.8691 -0.9216 2.4337 -177.3571 -178.0101 -0.7136 -1.805 175.4914 -0.056 179.9968 179.9624 0.0151 179.119 0.4229 -1.0454 -179.7415 179.7978 -0.2042 -0.0412 179.9568 -179.8477 0.115 -0.0119 179.9508 0.0566 -179.9634 -179.9414 0.0386 0.0496 179.9827 -179.9119 0.0212 -0.0187 -179.9977 -179.9988 0.0223 -0.0343 179.9446 -179.9675</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.556205"
                                 y3="1.961889"
                                 z3="-0.268804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.307226"
                                 y3="-0.294812"
                                 z3="0.07232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.209299"
                                 y3="-1.761008"
                                 z3="0.207914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.31995"
                                 y3="0.307367"
                                 z3="0.312187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.561308"
                                 y3="0.647782"
                                 z3="-0.140968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.857982"
                                 y3="-0.154346"
                                 z3="0.116012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.903075"
                                 y3="-1.579098"
                                 z3="0.228865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.114166"
                                 y3="0.895939"
                                 z3="-0.12926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.070395"
                                 y3="-0.661169"
                                 z3="0.026955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.214887"
                                 y3="-0.034763"
                                 z3="1.359816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.131793"
                                 y3="-0.131785"
                                 z3="-1.08323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.455277"
                                 y3="1.726916"
                                 z3="-0.321252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.999445"
                                 y3="-2.750702"
                                 z3="0.41873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.469879"
                                 y3="-0.883732"
                                 z3="0.013531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.91357"
                                 y3="0.089317"
                                 z3="0.203459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.170996"
                                 y3="0.088562"
                                 z3="1.402958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.257815"
                                 y3="-0.015578"
                                 z3="-1.038118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.821314"
                                 y3="1.499217"
                                 z3="-0.332771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.325094"
                                 y3="0.190086"
                                 z3="-0.164713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.630249"
                                 y3="-0.137716"
                                 z3="-0.18905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.183523"
                                 y3="-0.42415"
                                 z3="-0.319086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.551366"
                                 y3="-1.060364"
                                 z3="-0.717703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.097616"
                                 y3="1.026791"
                                 z3="0.441418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.921734"
                                 y3="-0.816621"
                                 z3="-0.613642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.471243"
                                 y3="1.26518"
                                 z3="0.540603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.383492"
                                 y3="0.346101"
                                 z3="0.014555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.797631"
                                 y3="-0.020345"
                                 z3="2.281155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.648115"
                                 y3="-0.189629"
                                 z3="-2.04177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.045844"
                                 y3="2.733158"
                                 z3="-0.449504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.404356"
                                 y3="-2.662868"
                                 z3="1.341257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.29643"
                                 y3="-2.866817"
                                 z3="-0.420701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.576899"
                                 y3="-3.690485"
                                 z3="0.493569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.844064"
                                 y3="-1.899513"
                                 z3="0.144511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.688628"
                                 y3="0.198995"
                                 z3="2.357313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.82821"
                                 y3="0.021554"
                                 z3="-1.964951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.515958"
                                 y3="2.325678"
                                 z3="-0.470911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.404734"
                                 y3="0.031271"
                                 z3="-0.176707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.939787"
                                 y3="-1.286142"
                                 z3="-0.965192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.200911"
                                 y3="-1.967632"
                                 z3="-1.207243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.381653"
                                 y3="1.742709"
                                 z3="0.854493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.633253"
                                 y3="-1.532429"
                                 z3="-1.022256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.829141"
                                 y3="2.170165"
                                 z3="1.029928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.453441"
                                 y3="0.533626"
                                 z3="0.09288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2548999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.295878 0.000000 4.101212 2.405410 0.000000 6.132226 5.664386 7.808882 0.000000 2.400762 2.452521 2.459247 7.901611 0.000000 2.740528 1.456691 3.717679 4.207942 3.797904 0.000000 3.592573 1.424406 1.318996 6.503209 2.800983 2.495007 0.000000 1.211215 1.452472 2.893505 6.476044 1.468312 2.500725 2.509705 0.000000 3.645416 2.787719 1.408502 8.450876 1.414468 4.243728 2.362337 2.505159 0.000000 3.481493 2.470456 4.501347 3.702655 4.648612 1.405318 3.300057 3.389598 5.073939 0.000000 3.305228 2.468680 4.576841 3.748943 4.595235 1.402156 3.390621 3.295576 5.089455 2.446383 0.000000 2.909052 3.761982 3.741402 8.911845 1.412874 4.986529 4.212611 2.491623 2.443836 5.778511 5.689891 0.000000 4.794914 2.499225 2.430513 6.136701 4.292563 2.852304 1.491728 3.852387 3.735019 3.383285 3.550033 5.704333 0.000000 4.847073 4.204517 2.432616 9.866543 2.451948 5.660026 3.640329 3.801109 1.417134 6.454313 6.476082 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8.514950 1.295909 8.812085 5.067433 7.200974 7.418553 9.263418 4.724018 4.392191 9.875908 6.647278 10.668497 2.385244 3.507653 3.040346 11.171659 11.526031 1.480530 0.000000 9.606424 8.926638 10.823104 3.656967 11.257971 7.510951 9.515857 9.879063 11.652433 7.151931 6.757254 12.332298 8.790056 13.042957 4.866154 5.896237 5.405176 13.620874 13.943657 1.406844 2.484018 0.000000 8.733123 8.516116 10.679834 2.872229 10.681549 7.062671 9.372741 9.230370 11.302454 6.466687 6.517084 11.599189 8.934896 12.719085 4.294383 5.106507 5.167130 12.950726 13.462415 1.404279 2.519394 2.430158 0.000000 10.845563 10.265206 12.195441 4.826689 12.577529 8.834841 10.884286 11.178487 13.008841 8.408950 8.096222 13.619820 10.160524 14.405429 6.130776 7.103414 6.725300 14.926468 15.286620 2.427364 3.770281 1.395761 2.799772 0.000000 10.084159 9.913189 12.070773 4.266475 12.067643 8.459983 10.761671 10.613008 12.699108 7.838211 7.899019 12.963445 10.287667 14.115612 5.690698 6.466931 6.537537 14.321129 14.852100 2.426885 3.794997 2.799583 1.397683 2.422626 0.000000 11.062009 10.710068 12.769326 5.072430 12.949249 9.255570 11.451590 11.511696 13.491546 8.711309 8.599046 13.911540 10.842459 14.904198 6.477771 7.349428 7.212087 15.252424 15.710384 2.802834 4.283030 2.423021 2.422969 1.399919 1.397723 0.000000 3.677516 2.689454 4.355194 4.575883 4.525300 2.170125 3.327837 3.466412 4.873252 1.090259 3.431449 5.614188 3.516793 6.169437 3.417522 2.158375 3.904159 6.739914 6.973831 6.887186 5.633490 8.005157 7.212874 9.221780 8.547302 9.463867 0.000000 3.378350 2.689440 4.495814 4.640437 4.430280 2.168251 3.488732 3.304173 4.904950 3.432558 1.090290 5.453635 3.799901 6.212808 3.417762 3.905471 2.161060 6.624293 6.946191 6.546230 5.134916 7.371829 7.290459 8.710625 8.643442 9.278222 4.328821 0.000000 2.612625 4.115936 4.618391 8.743635 2.163045 5.118171 4.862838 2.685016 3.427692 5.854329 5.723408 1.093895 6.333016 3.914610 7.473266 7.005327 6.902038 2.165302 3.426850 11.058423 9.755348 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4.960082 6.028360 5.317266 13.504151 13.736645 2.170476 2.690913 1.088854 3.419842 2.153699 3.888416 3.407317 8.058563 7.125089 12.213152 8.050981 7.591924 9.105544 13.115001 6.145000 4.863280 14.391914 14.777770 2.373963 0.000000 8.019939 7.992631 10.231347 2.570004 10.052476 6.563324 8.947767 8.594401 10.756800 5.893727 6.137311 10.900536 8.652239 12.168164 3.896813 4.557044 4.866168 12.263005 12.841761 2.164897 2.740088 3.420124 1.093514 3.893277 2.166321 3.415706 6.582346 6.962785 10.555287 8.105305 8.214052 9.643050 12.776463 4.275506 4.851659 12.978633 13.930429 3.816303 4.323028 0.000000 11.746571 11.064532 12.903360 5.778994 13.402478 9.658070 11.604066 12.028976 13.771344 9.284765 8.876461 14.477618 10.798838 15.152500 7.020440 8.012150 7.529819 15.764197 16.073932 3.414307 4.639270 2.156351 3.888625 1.088855 3.408726 2.160146 10.106458 9.433256 14.340187 10.373894 10.036985 11.516182 15.525574 7.914994 7.043589 16.612826 17.130473 4.700270 2.477884 4.982130 0.000000 10.468309 10.475641 12.690700 4.931326 12.538416 9.039065 11.396453 11.078057 13.244638 8.347270 8.552244 13.360311 11.008615 14.656784 6.325106 6.985923 7.227490 14.728983 15.329668 3.412821 4.673418 3.888861 2.156809 3.410394 1.089279 2.159976 8.988053 9.320291 12.971928 10.426533 10.523857 11.954939 15.252842 6.584327 7.042514 15.419104 16.418573 5.572579 4.977693 2.490721 4.308974 0.000000 12.099684 11.789827 13.854568 6.141580 14.017165 10.334374 12.536570 12.574791 14.573047 9.767536 9.680016 14.962129 11.918959 15.986473 7.553760 8.397219 8.291506 16.308930 16.784028 3.891912 5.372065 3.408796 3.409729 2.160663 2.159800 1.089078 10.496662 10.349940 14.675196 11.387176 11.286563 12.756675 16.478213 8.095181 7.914609 17.073073 17.867273 5.901818 4.304133 4.315251 2.486930 2.488909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8896614 0.0629335 0.0605730</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-9.98992 -9.95713 -9.95435 -9.95007 -9.94723 -9.92278 -9.91982 -9.91979 -9.91880 -9.91710 -9.91671 -9.91546 -9.91415 -9.91402 -9.91347 -9.91263 -9.91085 -9.91034 -9.90906 -9.90738 -9.90163 -0.98419 -0.90755 -0.87164 -0.84114 -0.79703 -0.78671 -0.77913 -0.71515 -0.71138 -0.69776 -0.69722 -0.68978 -0.67551 -0.65940 -0.61478 -0.58852 -0.57367 -0.57048 -0.56273 -0.55084 -0.54383 -0.51893 -0.50806 -0.50120 -0.47698 -0.46993 -0.45445 -0.44421 -0.42815 -0.42117 -0.41326 -0.40833 -0.40515 -0.40137 -0.39282 -0.39039 -0.38946 -0.38493 -0.38420 -0.37903 -0.36593 -0.36237 -0.35560 -0.35077 -0.34405 -0.33985 -0.32853 -0.32347 -0.31815 -0.31649 -0.31067 -0.30821 -0.30381 -0.26117 -0.25552 -0.24403 -0.23972 -0.23669 -0.22641 -0.21861 -0.21402 -0.20332 -0.19973</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.09557 -0.07164 -0.06391 -0.04909 -0.04533 -0.04024 -0.00720 -0.00247 0.02750 0.06972 0.07983 0.09471 0.09826 0.10129 0.10448 0.10583 0.11793 0.12681 0.12856 0.13022 0.13170 0.13361 0.13566 0.13906 0.14488 0.14618 0.15130 0.15675 0.16088 0.16381 0.16903 0.17326 0.18437 0.19270 0.19882 0.20083 0.20664 0.20774 0.21400 0.21968 0.23173 0.23647 0.24375 0.24846 0.25079 0.25376 0.25685 0.26272 0.26718 0.27537 0.27684 0.27999 0.28661 0.29638 0.30399 0.31076 0.31482 0.32001 0.32107 0.32194 0.32823 0.33268 0.33288 0.33850 0.34639 0.34816 0.35209 0.35443 0.35716 0.36179 0.36351 0.36559 0.37657 0.37856 0.38438 0.38578 0.39314 0.39616 0.40012 0.40083 0.40212 0.40671 0.41094 0.41400 0.41840 0.42241 0.42750 0.42847 0.43413 0.44193 0.44824 0.45739 0.45781 0.46859 0.47152 0.47351 0.48059 0.48685 0.49598 0.50741 0.51386 0.53249 0.53354 0.55283 0.55617 0.55967 0.57826 0.58352 0.60099 0.60488 0.62195 0.62406 0.62711 0.63746 0.63975 0.64022 0.64149 0.65193 0.66111 0.66918 0.68394 0.68942 0.69350 0.70698 0.71380 0.72516 0.73030 0.74018 0.75578 0.77807 0.79342 0.84158 0.85425 0.86576 0.87102 0.89245 0.89387 0.89995 0.90639 0.91608 0.92450 0.94198 0.95127 0.96486 0.97165 0.97346 0.98054 0.99171 1.00129 1.01404 1.02505 1.03146 1.04326 1.05506 1.06756 1.10051 1.11960 1.12945 1.13632 1.14183 1.16116 1.16577 1.18197 1.18935 1.21446 1.23058 1.23873 1.27285 1.29880 1.31971 1.32897 1.37834 1.44259 1.46837 1.47974 1.48203 1.49689 1.57520 1.73011 22.26709 22.30819 22.36847 22.44647 22.50730 22.50910 22.53364 22.54847 22.56956 22.57326 22.59202 22.61158 22.61904 22.64865 22.66027 22.68292 22.68341 22.69911 22.70465 22.78215 22.78386 22.79122 31.53257 31.55952 31.56966 41.57806</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
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                             rows="294">1.13242 0.85924 0.97022 0.83906 1.26550 1.11937 1.03290 0.37076 0.24741 0.35901 1.15926 0.83085 0.82019 0.79588 0.95925 0.97835 1.13043 0.15537 0.09619 0.44534 1.15969 0.83034 0.88172 0.73554 0.95013 1.10913 0.89250 -0.06755 0.25639 0.29818 1.15968 0.83035 0.87662 0.77208 0.94995 1.01586 0.97471 -0.03081 0.28133 0.25057 1.17426 0.81379 0.75039 0.45437 0.90244 0.92801 0.81578 -0.03218 -0.18320 0.23394 1.17433 0.81398 0.75922 0.35805 0.79488 0.84450 0.94642 -0.16881 0.18215 -0.17687 1.17449 0.81415 0.78297 0.28955 0.90597 0.84830 0.76686 0.06484 0.05569 0.18827 1.17445 0.81380 0.78923 0.20712 0.92126 0.84111 0.76353 0.10576 0.10023 0.16360 1.17437 0.81383 0.76478 0.39190 0.92568 0.88026 0.78183 -0.05291 0.05016 0.21120 1.17436 0.81400 0.75477 0.52340 0.93364 0.76369 0.93215 0.07653 0.23664 0.13427 1.17437 0.81398 0.75419 0.53584 0.92879 0.76143 0.93681 0.05780 0.23376 0.14291 1.17437 0.81398 0.75511 0.54804 0.93148 0.94748 0.74346 0.02591 0.16852 0.21702 1.17414 0.81426 0.72490 0.71536 0.92882 0.89523 0.93153 0.19591 0.19921 0.20428 1.17436 0.81400 0.75523 0.53331 0.91454 0.95138 0.76190 0.07897 0.14893 0.22617 1.17439 0.81402 0.76764 0.37739 0.85059 0.78913 0.94356 -0.08004 0.20024 -0.11326 1.17435 0.81402 0.75247 0.55224 0.92347 0.76933 0.93589 0.06148 0.23184 0.15992 1.17433 0.81404 0.75092 0.53575 0.92817 0.78086 0.92848 0.07036 0.25094 0.12305 1.17437 0.81412 0.75398 0.52914 0.93519 0.92731 0.76404 0.03957 0.07047 0.23988 1.17441 0.81410 0.75885 0.51353 0.95005 0.91864 0.74588 0.14887 -0.05600 0.23303 1.17435 0.81393 0.75915 0.40702 0.90779 0.89397 0.81483 -0.13452 -0.16551 0.09922 1.17446 0.81398 0.77352 0.54147 0.91572 0.86222 0.79444 0.04376 0.25570 0.20917 1.17437 0.81403 0.75465 0.53672 0.93202 0.89683 0.79598 0.06371 0.18186 0.22778 1.17437 0.81399 0.75524 0.55544 0.94196 0.89330 0.78437 0.09394 0.15770 0.20013 1.17438 0.81412 0.75574 0.51230 0.93203 0.89322 0.79861 0.05008 0.10325 0.19985 1.17439 0.81411 0.75641 0.51133 0.92501 0.90026 0.79658 -0.02794 0.15669 0.21680 1.17441 0.81413 0.75914 0.51244 0.94776 0.88018 0.78639 0.14744 0.03478 0.17586 0.51534 0.22604 0.51481 0.23032 0.51145 0.21971 0.50767 0.24047 0.50731 0.24425 0.50419 0.22754 0.51365 0.22264 0.51349 0.22765 0.51646 0.23156 0.51851 0.24524 0.51779 0.24730 0.51559 0.25710 0.51904 0.24742 0.51172 0.21115 0.51895 0.24720 0.51841 0.24626 0.51855 0.24521</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6127 -2.5582 -0.5620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.7970 -151.1058 -146.1339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0748 -2.7361 4.0469</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.8819 -13.4269 -8.4550 -6.0748 -2.7361 4.0469</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3853 15.3011 4.7865 21.2803 46.2807 -24.9902 4.4574 5.4904 -0.2905 31.1305</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17135.7822 -1308.8409 -489.3721 -238.0488 17.7629 -32.6243 18.8711 -8.1931 14.4227 -3558.6642 -3848.0027 -315.0748 176.0480 9.4494 -1.0438</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.491307"
                                 y3="1.906421"
                                 z3="-0.51281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.330202"
                                 y3="-0.357364"
                                 z3="0.11716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.268919"
                                 y3="-1.770437"
                                 z3="0.364149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.332186"
                                 y3="0.246856"
                                 z3="0.489313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.541057"
                                 y3="0.617765"
                                 z3="-0.266726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.881957"
                                 y3="-0.220066"
                                 z3="0.192939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.95542"
                                 y3="-1.598129"
                                 z3="0.39233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.08119"
                                 y3="0.820884"
                                 z3="-0.24784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.085213"
                                 y3="-0.668534"
                                 z3="0.045916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.255607"
                                 y3="-0.061145"
                                 z3="1.450182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.114569"
                                 y3="-0.2016"
                                 z3="-0.992171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.401553"
                                 y3="1.699382"
                                 z3="-0.590468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.072764"
                                 y3="-2.778909"
                                 z3="0.719629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.496617"
                                 y3="-0.846981"
                                 z3="0.029744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.933805"
                                 y3="0.064123"
                                 z3="0.341982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.141102"
                                 y3="0.089566"
                                 z3="1.522841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.28469"
                                 y3="-0.0641"
                                 z3="-0.92186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.792934"
                                 y3="1.50925"
                                 z3="-0.601683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.338492"
                                 y3="0.231056"
                                 z3="-0.28956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.639539"
                                 y3="-0.093576"
                                 z3="-0.222143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.191172"
                                 y3="-0.342877"
                                 z3="-0.306177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.518584"
                                 y3="-0.781206"
                                 z3="-1.103528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.179072"
                                 y3="0.825524"
                                 z3="0.722189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.910368"
                                 y3="-0.556232"
                                 z3="-1.045433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.567899"
                                 y3="1.047298"
                                 z3="0.778836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.4381"
                                 y3="0.358278"
                                 z3="-0.104086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.865039"
                                 y3="-0.030471"
                                 z3="2.359716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.618575"
                                 y3="-0.272405"
                                 z3="-1.961475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.948784"
                                 y3="2.668454"
                                 z3="-0.824572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.531541"
                                 y3="-2.635469"
                                 z3="1.671798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.309438"
                                 y3="-2.945028"
                                 z3="-0.061307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.715928"
                                 y3="-3.666332"
                                 z3="0.803351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.892518"
                                 y3="-1.83806"
                                 z3="0.270814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.645206"
                                 y3="0.232354"
                                 z3="2.483336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.87192"
                                 y3="-0.011205"
                                 z3="-1.845374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.459898"
                                 y3="2.341652"
                                 z3="-0.849606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.424724"
                                 y3="0.087788"
                                 z3="-0.299617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.873002"
                                 y3="-1.081671"
                                 z3="-1.073761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.106616"
                                 y3="-1.490991"
                                 z3="-1.83236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.487029"
                                 y3="1.346124"
                                 z3="1.391856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.58111"
                                 y3="-1.089198"
                                 z3="-1.728029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.979427"
                                 y3="1.755434"
                                 z3="1.506549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.518622"
                                 y3="0.534373"
                                 z3="-0.057449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2548999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.355321 0.000000 4.177109 2.411721 0.000000 6.137710 5.706683 7.865236 0.000000 2.433653 2.446655 2.485069 7.918152 0.000000 2.758629 1.456711 3.728870 4.250278 3.781833 0.000000 3.649185 1.416373 1.325053 6.553424 2.803353 2.497611 0.000000 1.263551 1.444117 2.915505 6.481072 1.474051 2.472749 2.505446 0.000000 3.697420 2.773444 1.407764 8.478630 1.431229 4.229669 2.349505 2.514114 0.000000 3.566933 2.483674 4.495310 3.726982 4.666237 1.413588 3.281822 3.412502 5.066160 0.000000 3.212852 2.482722 4.643218 3.778364 4.559761 1.411989 3.455079 3.224956 5.099310 2.450451 0.000000 2.918635 3.763527 3.772770 8.919303 1.419563 4.972399 4.221735 2.504644 2.472263 5.808999 5.632699 0.000000 4.862756 2.508610 2.442638 6.198531 4.313091 2.871080 1.510115 3.861532 3.739308 3.349926 3.661600 5.731691 0.000000 4.890613 4.195996 2.434592 9.900155 2.461217 5.651908 3.638100 3.811033 1.422732 6.448673 6.495488 2.840386 4.876347 0.000000 4.868916 4.290682 6.468376 1.417945 6.526935 2.833989 5.164314 5.105952 7.063361 2.457097 2.458945 7.573045 4.927276 8.485259 0.000000 4.543042 3.771689 5.836994 2.427709 5.980675 2.440754 4.572511 4.636581 6.443836 1.406694 2.826088 7.061438 4.382035 7.838444 1.422482 0.000000 4.278835 3.772667 5.950460 2.506062 5.901988 2.441611 4.696687 4.505375 6.471291 2.828270 1.407756 6.922827 4.619218 7.878274 1.426566 2.453731 0.000000 4.320837 4.890496 4.249685 10.261675 2.444973 6.209799 5.036902 3.791582 2.842259 7.029433 6.905074 1.404356 6.512616 2.457301 8.895778 8.335348 8.235651 0.000000 5.133409 5.059113 3.722309 10.699078 2.824129 6.490235 4.798147 4.298169 2.449300 7.299270 7.270895 2.449134 6.148678 1.404589 9.295279 8.672273 8.651369 1.424372 0.000000 8.378253 7.981321 10.066436 2.438429 10.205514 6.535916 8.747260 8.768580 10.743497 6.127844 5.806407 11.191785 8.220557 12.162128 3.751742 4.828504 4.410803 12.541111 12.982265 0.000000 7.053904 6.535116 8.605835 1.310895 8.784999 5.099102 7.289536 7.365119 9.288775 4.789365 4.362333 9.811830 6.798781 10.704943 2.383582 3.582631 2.984027 11.143082 11.543952 1.472066 0.000000 9.420744 8.942636 10.931737 3.707720 11.179133 7.534170 9.626095 9.770085 11.661134 7.275273 6.659359 12.186313 9.006997 13.064613 4.881012 6.047593 5.285915 13.516455 13.917822 1.422110 2.498950 0.000000 8.824343 8.612377 10.771616 2.914420 10.767650 7.157618 9.456312 9.310930 11.383044 6.536150 6.603327 11.687496 9.004707 12.804290 4.329732 5.154010 5.239208 13.057299 13.568403 1.423940 2.524767 2.455625 0.000000 10.702485 10.308271 12.320562 4.894910 12.530867 8.885469 11.009907 11.106167 13.041810 8.553149 8.032946 13.509331 10.378761 14.449975 6.166771 7.268842 6.645079 14.854299 15.287868 2.459375 3.797952 1.411046 2.833924 0.000000 10.178117 10.019147 12.174640 4.320393 12.161600 8.564436 10.857620 10.700860 12.789938 7.930107 7.982263 13.057829 10.372355 14.211265 5.735895 6.540223 6.603506 14.434429 14.966904 2.454002 3.809479 2.826267 1.407563 2.452866 0.000000 11.046073 10.794324 12.892594 5.141487 12.982769 9.342707 11.570922 11.529471 13.563069 8.841505 8.616861 13.912984 10.999941 14.983869 6.526205 7.480995 7.212380 15.282562 15.778195 2.837262 4.309160 2.445781 2.450358 1.414554 1.418291 0.000000 3.827232 2.698632 4.312327 4.603479 4.564155 2.175121 3.270757 3.526397 4.854963 1.095262 3.439133 5.681191 3.420876 6.148994 3.451626 2.177009 3.923163 6.802981 6.999475 6.998536 5.724496 8.189967 7.282425 9.427578 8.647266 9.631710 0.000000 3.217613 2.693995 4.580135 4.678089 4.364681 2.171085 3.571944 3.193164 4.912982 3.437409 1.094799 5.352054 3.947854 6.232694 3.454535 3.920197 2.178671 6.568564 6.943058 6.497787 5.087105 7.206524 7.390231 8.582690 8.733228 9.266661 4.334970 0.000000 2.591734 4.110889 4.645323 8.727251 2.163969 5.090968 4.863958 2.689618 3.451355 5.886521 5.624494 1.094945 6.350576 3.934962 7.450733 7.017672 6.806799 2.189593 3.455119 10.959211 9.637201 11.978252 11.384992 13.259155 12.722674 13.603848 5.839594 5.356483 0.000000 5.130539 2.871327 3.154595 5.775977 4.837209 2.905710 2.177279 4.246504 4.375033 2.881712 3.876630 6.235846 1.104591 5.526936 4.589644 3.819820 4.611958 7.073165 6.766430 7.840447 6.474396 8.714656 8.504926 10.042719 9.856975 10.559830 2.775513 4.429249 6.785353 0.000000 5.013704 2.787439 3.212352 5.660034 4.814462 2.769982 2.174668 4.166052 4.410261 3.422271 3.133787 6.212565 1.104592 5.596152 4.442551 4.209921 3.971121 7.085289 6.818292 7.512984 6.089980 8.188180 8.420731 9.574951 9.769935 10.292140 3.814903 3.351245 6.733394 1.774488 0.000000 5.730472 3.401310 2.489799 7.210502 4.778037 3.951303 2.122205 4.623150 3.895384 4.412362 4.689919 6.160049 1.099176 4.779207 5.979061 5.431493 5.653085 6.736671 6.144280 9.144946 7.744962 9.860850 9.965158 11.225368 11.312648 11.892572 4.366640 4.854059 6.911244 1.794339 1.801701 0.000000 5.831455 4.799041 2.626130 10.437394 3.442295 6.225015 3.946274 4.676025 2.164422 6.971149 7.086165 3.934244 4.931193 1.094116 9.029250 8.355978 8.451990 3.460585 2.189555 12.662491 11.198959 13.522701 13.347842 14.916469 14.754221 15.491685 6.630339 6.840815 5.028582 5.598098 5.701444 4.590216 0.000000 5.374954 4.663735 6.593860 2.611942 6.780946 3.440517 5.374823 5.490401 7.214649 2.183263 3.919729 7.826701 5.099183 8.571719 2.167253 1.094102 3.437036 9.074690 9.401903 4.835343 3.820238 6.135366 4.899942 7.233695 6.216731 7.270077 2.526992 5.013565 7.769012 4.355998 5.029999 6.086180 9.059503 0.000000 4.948814 4.650720 6.759200 2.765816 6.634305 3.432518 5.552373 5.270463 7.239527 3.922952 2.170332 7.576562 5.458933 8.616670 2.189527 3.448061 1.095679 8.884719 9.344032 4.103244 2.803223 4.768095 5.083705 6.115539 6.360117 6.803185 5.017379 2.506844 7.398960 5.553449 4.680945 6.436151 9.199512 4.341480 0.000000 4.998975 5.876487 5.344607 11.074744 3.439647 7.135727 6.111842 4.674179 3.937297 7.935003 7.774465 2.171738 7.596305 3.445076 9.739029 9.202043 9.069767 1.095080 2.187009 13.338639 11.968686 14.325316 13.812700 15.642288 15.171086 16.038575 7.708364 7.407648 2.532413 8.140924 8.148531 7.831564 4.364316 9.922729 9.675242 0.000000 6.209534 6.124954 4.600468 11.784425 3.919800 7.565099 5.764929 5.393837 3.441475 8.355744 8.343983 3.438226 7.043026 2.167918 10.378407 9.737884 9.730518 2.185072 1.095686 14.065645 12.623246 14.990127 14.658077 16.364787 16.057637 16.866127 8.014667 7.989210 4.360914 7.669328 7.738350 6.921005 2.526249 10.448408 10.412494 2.512625 0.000000 7.053212 6.357882 8.296557 2.121478 8.621820 4.995652 7.003106 7.256904 9.037366 4.945420 4.084349 9.694597 6.438090 10.430811 2.660387 3.946825 2.785298 10.986261 11.315292 2.195959 1.111860 2.662756 3.490099 4.071512 4.649397 4.884039 5.944983 4.649432 9.589028 6.257912 5.599540 7.322433 10.875497 4.398032 2.397002 11.840778 12.377440 0.000000 9.338516 8.733020 10.609168 4.013444 10.966813 7.386287 9.331731 9.605791 11.378110 7.300508 6.408711 12.006611 8.664504 12.756318 4.955652 6.197730 5.110381 13.300916 13.642455 2.182596 2.704870 1.097592 3.449233 2.178658 3.923851 3.441299 8.265021 6.835921 11.854893 8.481178 7.762004 9.461308 13.172748 6.441997 4.485820 14.131711 14.696995 2.394168 0.000000 8.221650 8.101594 10.293088 2.581922 10.190384 6.667409 8.996812 8.739500 10.846323 5.912841 6.281476 11.073194 8.638187 12.258583 3.920608 4.525835 5.000167 12.441796 12.983240 2.168176 2.723103 3.437525 1.094715 3.928346 2.189773 3.452897 6.571190 7.151424 10.750224 8.074143 8.168087 9.631177 12.831561 4.146254 5.038950 13.177183 14.070586 3.818186 4.339202 0.000000 11.534683 11.090403 13.037045 5.852593 13.313166 9.695110 11.740803 11.910022 13.787395 9.446983 8.771782 14.303325 11.061248 15.181776 7.057036 8.204351 7.412050 15.632716 16.038890 3.451348 4.674422 2.176896 3.929315 1.095393 3.446097 2.180098 10.346995 9.238824 14.071042 10.780329 10.200246 11.860547 15.620159 8.221245 6.796255 16.427304 17.106258 4.753357 2.509073 5.023725 0.000000 10.664749 10.615214 12.796828 4.990733 12.696508 9.173456 11.491681 11.237816 13.367644 8.433204 8.694041 13.544417 11.055589 14.782062 6.384848 7.038329 7.350332 14.924070 15.498012 3.447070 4.694653 3.921875 2.172839 3.444006 1.095617 2.180957 9.063218 9.490256 13.168385 10.476919 10.527845 12.011688 15.349755 6.587582 7.187353 15.629071 16.587328 5.618709 5.019463 2.528386 4.349304 0.000000 12.096622 11.883616 13.985213 6.217202 14.061484 10.430912 12.663001 12.604507 14.653658 9.907732 9.706376 14.975079 12.080643 16.074938 7.609871 8.536863 8.300784 16.349723 16.861440 3.933031 5.404920 3.438787 3.441686 2.179911 2.183526 1.095771 10.676243 10.345964 14.644065 11.625158 11.373352 12.964225 16.584985 8.278737 7.871873 17.092803 17.950537 5.959657 4.346745 4.360409 2.511125 2.511215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8515154 0.0622235 0.0604237</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= 267 268 269 269 269 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 94125 LenC2= 13552 LenP2D= 42271.</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= 294 RedAO= T EigKep= 6.19D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 268 269 269 269 269 MxSgAt= 43 MxSgA2= 43.</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">-1086.16617337505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.02876338991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.137409985143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.43788203285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409118642942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.49661481718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058732784332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.57849005228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081875235094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58624411313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007754060857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58730788543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001063772291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58746894933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161063900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58751281716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043867830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58764197285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129155692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765372611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011753264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58764713759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006588526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765500285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007865267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765527595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765528033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765528067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765528078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58765528079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1086.58765528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.082028467123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.470638907422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.330538520105e+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=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</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">1.02790179e+00 -1.00645477e+00 -2.21122709e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028345056 0.069867235 -0.009229000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920606 -0.013272605 0.001949192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007422768 -0.006330485 0.000581337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016295452 0.000083417 0.005223024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473958 0.005459985 -0.000745094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015081131 0.000643232 -0.001120112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003477508 0.012165294 -0.001895519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016056785 -0.061157923 0.008063570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009094947 -0.012411634 0.002167760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005535738 -0.001234105 0.002262767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004848208 -0.000587416 -0.002588932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011575763 0.008953614 -0.000938460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004259411 -0.014607190 0.002130716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005767460 -0.010010065 0.001591654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018722794 0.004296370 0.003768567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003822306 0.002337949 0.005952935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004058567 -0.000941930 -0.006315889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010666598 0.004363021 -0.000940564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013756069 0.004108852 -0.000991738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015085684 -0.006911515 -0.005233059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017928372 0.002999751 -0.001217941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621640 -0.004021636 -0.003474706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003479986 0.011104678 0.006933046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007729434 -0.007394579 -0.003910976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001735319 0.009299716 0.005422409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011980554 -0.000605939 -0.000546044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713003 -0.000317933 0.001873069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002621098 -0.000338759 -0.001788831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195215 0.000507695 -0.000035747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019380 0.001522283 0.000840198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003289227 0.001717838 -0.001058756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102067 0.006139511 -0.000826670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771504 -0.002513907 0.000359204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002344107 0.000760613 0.000481993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003319649 0.000855394 -0.003129453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002579531 0.003776766 -0.000605654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003015227 -0.000899053 0.000032188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005682252 -0.003315116 -0.000321243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946175 -0.004341888 -0.002497162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002311600 -0.001044005 -0.000550545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003139774 -0.002971155 -0.001632922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001532542 0.003563569 0.001772184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532341 0.000702055 0.000189204</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069867235</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010474758</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">-1086.59777249723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59786093954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088442308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59786170130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000761765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59786132234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000378967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59801535679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154034456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802469310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009336310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802011624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004576858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802525554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005139298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802547762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802547954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802547968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802547966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802547971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1086.59802548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.081159916124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.446819383577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.319100312593e+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=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.739597 -14.064979 -14.010868 -13.998683 -10.009689 -9.994827 -9.959058 -9.957424 -9.952575 -9.950860 -9.927919 -9.924688 -9.923382 -9.922760 -9.922167 -9.921194 -9.920836 -9.919533 -9.918682 -9.917826 -9.917247 -9.914856 -9.914775 -9.914433 -9.911435 -9.904791 -0.960373 -0.907276 -0.868378 -0.844362 -0.791418 -0.781771 -0.775732 -0.714231 -0.710509 -0.696008 -0.693268 -0.687240 -0.674064 -0.658533 -0.615314 -0.591261 -0.576896 -0.569484 -0.561478 -0.550505 -0.544897 -0.517399 -0.506711 -0.500813 -0.476080 -0.467190 -0.455153 -0.442925 -0.426695 -0.423360 -0.412479 -0.407839 -0.403582 -0.399667 -0.390256 -0.389172 -0.387284 -0.384053 -0.381957 -0.374158 -0.366373 -0.360386 -0.358186 -0.352117 -0.342536 -0.336425 -0.325456 -0.324390 -0.319623 -0.317766 -0.310839 -0.309238 -0.303814 -0.262142 -0.255591 -0.242291 -0.239094 -0.234563 -0.224738 -0.220653 -0.212628 -0.205675 -0.200206 -0.102633 -0.076899 -0.068963 -0.051624 -0.049142 -0.040830 -0.013547 -0.002967 0.020352 0.069899 0.078624 0.093007 0.093744 0.098514 0.100394 0.103567 0.115667 0.121668 0.122780 0.126922 0.127576 0.130187 0.133411 0.136589 0.141920 0.143977 0.149424 0.154726 0.157049 0.162787 0.165652 0.171278 0.184021 0.189234 0.195190 0.197124 0.203876 0.205986 0.210051 0.216683 0.228369 0.232805 0.241664 0.244927 0.247179 0.252237 0.256512 0.260308 0.263404 0.271266 0.275173 0.278195 0.287955 0.294288 0.299512 0.309871 0.312353 0.316747 0.320093 0.322290 0.323849 0.327028 0.334660 0.335458 0.341875 0.342685 0.348389 0.353965 0.356153 0.357296 0.360518 0.362788 0.367444 0.374915 0.380063 0.382766 0.388211 0.391300 0.392285 0.394555 0.398728 0.402269 0.406970 0.409067 0.414330 0.418148 0.421472 0.422506 0.426071 0.435206 0.437696 0.450742 0.453553 0.462857 0.465985 0.470666 0.477004 0.487473 0.494777 0.499315 0.515558 0.522975 0.528228 0.536548 0.548497 0.550499 0.563847 0.574525 0.592531 0.595004 0.610169 0.614748 0.617428 0.618646 0.625410 0.632979 0.634862 0.647372 0.650354 0.660905 0.676937 0.682110 0.685332 0.700878 0.704425 0.711076 0.722122 0.744403 0.745615 0.782371 0.787423 0.838300 0.850163 0.862770 0.876529 0.886864 0.889789 0.899077 0.902124 0.914458 0.930723 0.939496 0.947463 0.960140 0.969905 0.971602 0.977609 0.992847 1.001265 1.012573 1.022716 1.034428 1.042310 1.054110 1.073366 1.097366 1.116160 1.127046 1.130676 1.142188 1.154792 1.162579 1.182199 1.188217 1.210798 1.226204 1.238132 1.265488 1.286710 1.310052 1.332117 1.371941 1.436359 1.468514 1.473640 1.477247 1.487505 1.563018 1.729804 22.266331 22.308063 22.369109 22.443972 22.499227 22.503534 22.531889 22.543868 22.567319 22.571142 22.589052 22.602797 22.612057 22.637630 22.658543 22.673673 22.673981 22.689374 22.695090 22.761594 22.768249 22.773216 31.526041 31.553477 31.562256 41.575461</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.117097 22.044177 22.045304 22.045020 15.955531 15.957409 15.955589 15.954466 15.955816 15.953936 15.954273 15.951820 15.954148 15.954324 15.954878 15.956203 15.954547 15.955894 15.955934 15.955755 15.954352 15.954553 15.954514 15.955604 15.954184 15.954635 2.303592 2.129423 1.902069 1.962451 1.512019 1.570053 1.669858 1.626910 1.626865 1.632887 1.615136 1.613187 1.757718 1.604637 1.665683 1.694073 1.636731 1.463178 1.473286 1.606695 1.588607 1.473303 1.279911 1.371970 1.353902 1.175665 1.537957 1.291744 1.377343 1.363192 1.327769 1.288320 1.242672 1.436154 1.217536 1.399218 1.239515 1.203213 1.414321 1.110878 1.369264 1.668825 1.165393 1.819261 1.028671 1.261374 1.417758 1.504556 1.449500 1.451260 1.371119 1.286524 1.252960 1.366376 1.424358 1.151031 1.137990 1.323210 1.532235 1.902817 2.378590 1.657910 1.639369 1.530797 1.723533 1.606030 1.393124 1.377871 1.584656 1.799981 1.636821 1.872589 1.307832 1.514195 1.501528 1.234526 1.522059 1.415554 1.593589 1.261050 1.930982 1.144132 1.312661 1.392395 1.517167 1.263005 1.363629 1.315043 1.293962 1.395375 1.352502 1.402901 1.305252 1.387091 1.174542 1.361683 1.799242 1.664696 1.431244 1.467908 1.177452 1.064364 0.994675 1.361343 1.771285 1.515914 1.505487 1.476061 1.430422 1.340550 1.405532 1.516898 1.653645 1.553436 1.375425 1.336645 1.487691 1.670949 1.781334 1.542829 1.518076 1.465254 1.359662 1.581417 1.633513 1.807272 1.470163 1.720923 1.864135 1.681059 1.588072 1.663920 1.777945 1.552188 1.623017 2.008179 1.749176 1.711341 1.744311 1.831739 1.701716 1.839366 1.805408 2.014277 1.658460 1.968727 2.000750 2.137272 2.028842 2.067167 2.022570 2.161175 2.124972 2.356296 1.909871 2.091375 1.643402 2.216508 1.850687 1.730409 1.850589 1.821351 2.514739 1.935589 2.506093 2.141599 2.328895 2.094387 2.230864 2.430315 2.098634 2.472384 2.072900 2.990093 2.609602 2.252070 3.204569 2.694452 2.349975 2.551295 1.717649 2.162282 2.531913 2.492752 2.202065 2.187221 2.402388 2.272890 2.299883 2.367484 2.193135 2.433896 2.394788 2.446948 2.495685 2.757164 2.595476 2.658249 2.755158 2.804625 2.898032 2.727716 2.905066 2.863336 2.838101 2.948367 2.932365 2.941299 2.927059 2.907525 2.930868 2.926541 2.890972 2.956244 3.024828 3.031886 2.858775 2.901174 2.849821 2.598070 2.764663 2.622396 2.668937 2.598721 2.841337 2.734082 2.589814 2.625213 2.820894 2.687297 2.746034 2.686561 2.709068 2.764094 2.774671 3.750970 2.906672 3.306280 3.432871 3.490839 4.255128 5.209259 57.409579 57.410132 57.407382 57.408195 57.411165 57.409013 57.409172 57.405992 57.407906 57.402394 57.401393 57.405081 57.391921 57.389044 57.390978 57.398286 57.395843 57.395809 57.397894 57.380302 57.383289 57.382315 80.072233 80.068365 80.067700 105.843033</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.081159916124D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7246.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T12:22:02.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.195891 -0.371107 -0.046067 -0.080342 0.142421 0.472159 0.108908 0.119904 0.058908 -0.343450 -0.339868 -0.325370 -0.783650 -0.358794 0.276356 -0.375004 -0.356883 -0.248072 -0.201352 0.429772 -0.384455 -0.377958 -0.370437 -0.233598 -0.223637 -0.232522 0.258625 0.254873 0.268845 0.251860 0.248432 0.268272 0.263712 0.258866 0.251979 0.236251 0.234917 0.227317 0.233543 0.277124 0.233853 0.235326 0.236234</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="84">-9.99483 -9.95906 -9.95742 -9.95258 -9.95086 -9.92792 -9.92469 -9.92338 -9.92276 -9.92217 -9.92119 -9.92084 -9.91953 -9.91868 -9.91783 -9.91725 -9.91486 -9.91478 -9.91443 -9.91143 -9.90479 -0.96037 -0.90728 -0.86838 -0.84436 -0.79142 -0.78177 -0.77573 -0.71423 -0.71051 -0.69601 -0.69327 -0.68724 -0.67406 -0.65853 -0.61531 -0.59126 -0.57690 -0.56948 -0.56148 -0.55050 -0.54490 -0.51740 -0.50671 -0.50081 -0.47608 -0.46719 -0.45515 -0.44293 -0.42670 -0.42336 -0.41248 -0.40784 -0.40358 -0.39967 -0.39026 -0.38917 -0.38728 -0.38405 -0.38196 -0.37416 -0.36637 -0.36039 -0.35819 -0.35212 -0.34254 -0.33643 -0.32546 -0.32439 -0.31962 -0.31777 -0.31084 -0.30924 -0.30381 -0.26214 -0.25559 -0.24229 -0.23909 -0.23456 -0.22474 -0.22065 -0.21263 -0.20568 -0.20021</array>
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                        x3="-4.94878435"
                        y3="2.66845396"
                        z3="-0.8245719"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53154055"
                        y3="-2.63546929"
                        z3="1.6717976"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3094381"
                        y3="-2.94502824"
                        z3="-0.06130699"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.71592801"
                        y3="-3.66633172"
                        z3="0.80335079"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.89251834"
                        y3="-1.83805962"
                        z3="0.27081389"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.64520572"
                        y3="0.23235407"
                        z3="2.48333609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.87191953"
                        y3="-0.01120528"
                        z3="-1.84537358"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.45989791"
                        y3="2.34165244"
                        z3="-0.84960576"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.42472427"
                        y3="0.087788"
                        z3="-0.29961737"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.87300249"
                        y3="-1.08167142"
                        z3="-1.073761"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.10661552"
                        y3="-1.49099056"
                        z3="-1.83235962"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.48702938"
                        y3="1.34612438"
                        z3="1.39185595"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.58111042"
                        y3="-1.08919765"
                        z3="-1.72802911"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.9794268"
                        y3="1.75543374"
                        z3="1.50654938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.51862226"
                        y3="0.5343734"
                        z3="-0.05744926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2548999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260046</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H17N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.49131"
                        y3="1.90642"
                        z3="-0.51281"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.3302"
                        y3="-0.35736"
                        z3="0.11716"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.26892"
                        y3="-1.77044"
                        z3="0.36415"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.33219"
                        y3="0.24686"
                        z3="0.48931"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.54106"
                        y3="0.61777"
                        z3="-0.26673"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88196"
                        y3="-0.22007"
                        z3="0.19294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.95542"
                        y3="-1.59813"
                        z3="0.39233"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.08119"
                        y3="0.82088"
                        z3="-0.24784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.08521"
                        y3="-0.66853"
                        z3="0.04592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.25561"
                        y3="-0.06115"
                        z3="1.45018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11457"
                        y3="-0.2016"
                        z3="-0.99217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.40155"
                        y3="1.69938"
                        z3="-0.59047"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07276"
                        y3="-2.77891"
                        z3="0.71963"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.49662"
                        y3="-0.84698"
                        z3="0.02974"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.93381"
                        y3="0.06412"
                        z3="0.34198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1411"
                        y3="0.08957"
                        z3="1.52284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.28469"
                        y3="-0.0641"
                        z3="-0.92186"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.79293"
                        y3="1.50925"
                        z3="-0.60168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.33849"
                        y3="0.23106"
                        z3="-0.28956"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.63954"
                        y3="-0.09358"
                        z3="-0.22214"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.19117"
                        y3="-0.34288"
                        z3="-0.30618"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.51858"
                        y3="-0.78121"
                        z3="-1.10353"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.17907"
                        y3="0.82552"
                        z3="0.72219"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.91037"
                        y3="-0.55623"
                        z3="-1.04543"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.5679"
                        y3="1.0473"
                        z3="0.77884"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.4381"
                        y3="0.35828"
                        z3="-0.10409"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.86504"
                        y3="-0.03047"
                        z3="2.35972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.61858"
                        y3="-0.27241"
                        z3="-1.96148"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.94878"
                        y3="2.66845"
                        z3="-0.82457"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53154"
                        y3="-2.63547"
                        z3="1.6718"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.30944"
                        y3="-2.94503"
                        z3="-0.06131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.71593"
                        y3="-3.66633"
                        z3="0.80335"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.89252"
                        y3="-1.83806"
                        z3="0.27081"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.64521"
                        y3="0.23235"
                        z3="2.48334"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.87192"
                        y3="-0.01121"
                        z3="-1.84537"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.4599"
                        y3="2.34165"
                        z3="-0.84961"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.42472"
                        y3="0.08779"
                        z3="-0.29962"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.8730"
                        y3="-1.08167"
                        z3="-1.07376"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.10662"
                        y3="-1.49099"
                        z3="-1.83236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.48703"
                        y3="1.34612"
                        z3="1.39186"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.58111"
                        y3="-1.0892"
                        z3="-1.72803"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.97943"
                        y3="1.75543"
                        z3="1.50655"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.51862"
                        y3="0.53437"
                        z3="-0.05745"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C22H17N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2548999999998</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/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5544.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=000260046-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">000260046</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000141 0.000037 0.073649 0.026384</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.197998e-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">1959.9611282907</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="O"
                                 id="a1"
                                 x3="-2.491307"
                                 y3="1.906421"
                                 z3="-0.51281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.330202"
                                 y3="-0.357364"
                                 z3="0.11716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.268919"
                                 y3="-1.770437"
                                 z3="0.364149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.332186"
                                 y3="0.246856"
                                 z3="0.489313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.541057"
                                 y3="0.617765"
                                 z3="-0.266726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.881957"
                                 y3="-0.220066"
                                 z3="0.192939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.95542"
                                 y3="-1.598129"
                                 z3="0.39233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.08119"
                                 y3="0.820884"
                                 z3="-0.24784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.085213"
                                 y3="-0.668534"
                                 z3="0.045916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.255607"
                                 y3="-0.061145"
                                 z3="1.450182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.114569"
                                 y3="-0.2016"
                                 z3="-0.992171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.401553"
                                 y3="1.699382"
                                 z3="-0.590468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.072764"
                                 y3="-2.778909"
                                 z3="0.719629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.496617"
                                 y3="-0.846981"
                                 z3="0.029744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.933805"
                                 y3="0.064123"
                                 z3="0.341982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.141102"
                                 y3="0.089566"
                                 z3="1.522841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.28469"
                                 y3="-0.0641"
                                 z3="-0.92186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.792934"
                                 y3="1.50925"
                                 z3="-0.601683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.338492"
                                 y3="0.231056"
                                 z3="-0.28956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.639539"
                                 y3="-0.093576"
                                 z3="-0.222143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.191172"
                                 y3="-0.342877"
                                 z3="-0.306177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.518584"
                                 y3="-0.781206"
                                 z3="-1.103528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.179072"
                                 y3="0.825524"
                                 z3="0.722189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.910368"
                                 y3="-0.556232"
                                 z3="-1.045433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.567899"
                                 y3="1.047298"
                                 z3="0.778836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.4381"
                                 y3="0.358278"
                                 z3="-0.104086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.865039"
                                 y3="-0.030471"
                                 z3="2.359716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.618575"
                                 y3="-0.272405"
                                 z3="-1.961475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.948784"
                                 y3="2.668454"
                                 z3="-0.824572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.531541"
                                 y3="-2.635469"
                                 z3="1.671798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.309438"
                                 y3="-2.945028"
                                 z3="-0.061307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.715928"
                                 y3="-3.666332"
                                 z3="0.803351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.892518"
                                 y3="-1.83806"
                                 z3="0.270814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.645206"
                                 y3="0.232354"
                                 z3="2.483336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.87192"
                                 y3="-0.011205"
                                 z3="-1.845374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.459898"
                                 y3="2.341652"
                                 z3="-0.849606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.424724"
                                 y3="0.087788"
                                 z3="-0.299617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.873002"
                                 y3="-1.081671"
                                 z3="-1.073761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.106616"
                                 y3="-1.490991"
                                 z3="-1.83236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.487029"
                                 y3="1.346124"
                                 z3="1.391856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.58111"
                                 y3="-1.089198"
                                 z3="-1.728029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.979427"
                                 y3="1.755434"
                                 z3="1.506549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.518622"
                                 y3="0.534373"
                                 z3="-0.057449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2548999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.355322 0.000000 4.177110 2.411722 0.000000 6.137709 5.706682 7.865236 0.000000 2.433653 2.446656 2.485070 7.918152 0.000000 2.758629 1.456711 3.728870 4.250277 3.781834 0.000000 3.649185 1.416373 1.325052 6.553424 2.803353 2.497612 0.000000 1.263551 1.444118 2.915506 6.481072 1.474051 2.472749 2.505446 0.000000 3.697420 2.773443 1.407764 8.478629 1.431229 4.229669 2.349504 2.514114 0.000000 3.566933 2.483674 4.495311 3.726982 4.666238 1.413588 3.281823 3.412502 5.066160 0.000000 3.212853 2.482722 4.643218 3.778363 4.559762 1.411988 3.455079 3.224956 5.099309 2.450450 0.000000 2.918635 3.763527 3.772771 8.919302 1.419562 4.972399 4.221734 2.504643 2.472262 5.808999 5.632699 0.000000 4.862757 2.508610 2.442638 6.198531 4.313092 2.871080 1.510115 3.861532 3.739308 3.349927 3.661599 5.731691 0.000000 4.890613 4.195996 2.434592 9.900154 2.461217 5.651908 3.638100 3.811032 1.422732 6.448673 6.495488 2.840386 4.876347 0.000000 4.868916 4.290682 6.468376 1.417945 6.526935 2.833989 5.164314 5.105953 7.063360 2.457097 2.458945 7.573045 4.927275 8.485259 0.000000 4.543042 3.771689 5.836995 2.427709 5.980675 2.440754 4.572512 4.636581 6.443836 1.406694 2.826088 7.061439 4.382035 7.838444 1.422481 0.000000 4.278835 3.772666 5.950460 2.506061 5.901989 2.441610 4.696687 4.505375 6.471290 2.828269 1.407756 6.922827 4.619218 7.878273 1.426565 2.453731 0.000000 4.320838 4.890497 4.249686 10.261675 2.444973 6.209799 5.036902 3.791582 2.842259 7.029433 6.905074 1.404356 6.512617 2.457301 8.895778 8.335348 8.235651 0.000000 5.133409 5.059113 3.722310 10.699078 2.824130 6.490236 4.798147 4.298169 2.449300 7.299270 7.270895 2.449134 6.148678 1.404590 9.295279 8.672274 8.651369 1.424372 0.000000 8.378254 7.981321 10.066436 2.438430 10.205515 6.535916 8.747261 8.768581 10.743497 6.127844 5.806408 11.191786 8.220557 12.162128 3.751742 4.828503 4.410803 12.541112 12.982266 0.000000 7.053904 6.535116 8.605835 1.310895 8.784999 5.099102 7.289537 7.365120 9.288775 4.789365 4.362333 9.811830 6.798781 10.704943 2.383582 3.582630 2.984027 11.143082 11.543952 1.472066 0.000000 9.420744 8.942636 10.931737 3.707720 11.179133 7.534170 9.626095 9.770085 11.661133 7.275272 6.659359 12.186313 9.006996 13.064612 4.881012 6.047592 5.285914 13.516455 13.917822 1.422109 2.498949 0.000000 8.824343 8.612376 10.771617 2.914421 10.767650 7.157618 9.456312 9.310931 11.383043 6.536149 6.603327 11.687496 9.004707 12.804290 4.329732 5.154010 5.239208 13.057299 13.568403 1.423939 2.524766 2.455625 0.000000 10.702485 10.308271 12.320562 4.894910 12.530867 8.885469 11.009907 11.106167 13.041809 8.553149 8.032946 13.509331 10.378760 14.449974 6.166771 7.268841 6.645079 14.854300 15.287868 2.459374 3.797952 1.411046 2.833924 0.000000 10.178117 10.019146 12.174640 4.320393 12.161600 8.564435 10.857620 10.700861 12.789937 7.930107 7.982263 13.057829 10.372355 14.211265 5.735895 6.540223 6.603506 14.434430 14.966904 2.454002 3.809478 2.826267 1.407563 2.452866 0.000000 11.046073 10.794324 12.892595 5.141488 12.982769 9.342707 11.570923 11.529471 13.563069 8.841505 8.616862 13.912984 10.999941 14.983869 6.526205 7.480994 7.212380 15.282563 15.778195 2.837262 4.309160 2.445782 2.450358 1.414554 1.418291 0.000000 3.827232 2.698633 4.312327 4.603479 4.564156 2.175122 3.270757 3.526397 4.854963 1.095263 3.439133 5.681191 3.420877 6.148994 3.451627 2.177009 3.923163 6.802982 6.999475 6.998536 5.724496 8.189966 7.282426 9.427578 8.647266 9.631710 0.000000 3.217614 2.693995 4.580135 4.678088 4.364681 2.171085 3.571944 3.193164 4.912982 3.437409 1.094799 5.352054 3.947853 6.232694 3.454535 3.920197 2.178671 6.568564 6.943058 6.497788 5.087106 7.206524 7.390230 8.582690 8.733228 9.266662 4.334970 0.000000 2.591734 4.110889 4.645323 8.727250 2.163968 5.090968 4.863957 2.689617 3.451355 5.886521 5.624494 1.094945 6.350576 3.934962 7.450733 7.017672 6.806799 2.189594 3.455120 10.959211 9.637201 11.978251 11.384992 13.259154 12.722673 13.603848 5.839594 5.356483 0.000000 5.130539 2.871327 3.154594 5.775977 4.837209 2.905711 2.177279 4.246504 4.375033 2.881712 3.876630 6.235846 1.104592 5.526935 4.589644 3.819820 4.611958 7.073165 6.766430 7.840448 6.474396 8.714657 8.504927 10.042720 9.856975 10.559831 2.775513 4.429249 6.785353 0.000000 5.013704 2.787439 3.212352 5.660033 4.814463 2.769982 2.174668 4.166052 4.410261 3.422271 3.133786 6.212565 1.104592 5.596152 4.442551 4.209921 3.971120 7.085289 6.818292 7.512984 6.089980 8.188179 8.420731 9.574950 9.769934 10.292141 3.814903 3.351245 6.733394 1.774489 0.000000 5.730472 3.401310 2.489799 7.210502 4.778038 3.951304 2.122206 4.623151 3.895383 4.412363 4.689919 6.160049 1.099176 4.779207 5.979061 5.431493 5.653085 6.736672 6.144281 9.144947 7.744962 9.860849 9.965158 11.225368 11.312648 11.892572 4.366640 4.854059 6.911244 1.794339 1.801701 0.000000 5.831455 4.799041 2.626129 10.437394 3.442295 6.225015 3.946273 4.676025 2.164422 6.971149 7.086164 3.934244 4.931193 1.094116 9.029249 8.355978 8.451990 3.460586 2.189555 12.662491 11.198959 13.522700 13.347842 14.916468 14.754221 15.491685 6.630339 6.840815 5.028582 5.598097 5.701444 4.590215 0.000000 5.374954 4.663735 6.593861 2.611942 6.780946 3.440517 5.374824 5.490402 7.214649 2.183263 3.919729 7.826701 5.099183 8.571719 2.167254 1.094102 3.437036 9.074691 9.401903 4.835343 3.820238 6.135366 4.899942 7.233694 6.216731 7.270077 2.526992 5.013565 7.769012 4.355999 5.029999 6.086180 9.059503 0.000000 4.948815 4.650720 6.759201 2.765816 6.634305 3.432518 5.552374 5.270464 7.239528 3.922952 2.170333 7.576563 5.458934 8.616670 2.189527 3.448061 1.095680 8.884720 9.344032 4.103245 2.803224 4.768094 5.083705 6.115539 6.360117 6.803185 5.017380 2.506845 7.398960 5.553450 4.680946 6.436152 9.199512 4.341480 0.000000 4.998975 5.876487 5.344607 11.074744 3.439647 7.135728 6.111841 4.674178 3.937297 7.935003 7.774465 2.171738 7.596305 3.445076 9.739029 9.202043 9.069768 1.095080 2.187009 13.338639 11.968686 14.325316 13.812700 15.642287 15.171086 16.038576 7.708364 7.407648 2.532414 8.140923 8.148531 7.831564 4.364316 9.922729 9.675242 0.000000 6.209534 6.124954 4.600467 11.784424 3.919799 7.565099 5.764928 5.393836 3.441475 8.355744 8.343983 3.438225 7.043026 2.167918 10.378407 9.737884 9.730518 2.185071 1.095686 14.065646 12.623246 14.990126 14.658076 16.364786 16.057637 16.866127 8.014666 7.989210 4.360914 7.669327 7.738350 6.921005 2.526250 10.448407 10.412495 2.512624 0.000000 7.053211 6.357881 8.296557 2.121477 8.621820 4.995651 7.003106 7.256903 9.037365 4.945419 4.084349 9.694596 6.438090 10.430810 2.660387 3.946823 2.785298 10.986261 11.315291 2.195959 1.111861 2.662756 3.490099 4.071512 4.649397 4.884040 5.944983 4.649431 9.589027 6.257912 5.599540 7.322433 10.875497 4.398031 2.397001 11.840777 12.377439 0.000000 9.338517 8.733020 10.609169 4.013445 10.966814 7.386287 9.331732 9.605792 11.378110 7.300508 6.408712 12.006612 8.664504 12.756319 4.955653 6.197731 5.110381 13.300917 13.642456 2.182597 2.704871 1.097592 3.449234 2.178658 3.923851 3.441300 8.265022 6.835921 11.854893 8.481179 7.762004 9.461309 13.172748 6.441997 4.485821 14.131711 14.696996 2.394169 0.000000 8.221650 8.101594 10.293088 2.581922 10.190383 6.667408 8.996812 8.739500 10.846322 5.912840 6.281476 11.073194 8.638186 12.258582 3.920607 4.525834 5.000167 12.441796 12.983240 2.168176 2.723102 3.437525 1.094715 3.928347 2.189774 3.452898 6.571190 7.151424 10.750223 8.074142 8.168086 9.631176 12.831561 4.146253 5.038950 13.177183 14.070585 3.818185 4.339203 0.000000 11.534683 11.090403 13.037045 5.852593 13.313166 9.695109 11.740803 11.910022 13.787394 9.446983 8.771781 14.303324 11.061247 15.181775 7.057036 8.204350 7.412050 15.632716 16.038890 3.451347 4.674421 2.176896 3.929315 1.095393 3.446097 2.180099 10.346994 9.238823 14.071042 10.780329 10.200245 11.860547 15.620158 8.221244 6.796254 16.427303 17.106258 4.753357 2.509072 5.023725 0.000000 10.664749 10.615214 12.796829 4.990734 12.696508 9.173456 11.491682 11.237816 13.367643 8.433204 8.694041 13.544418 11.055589 14.782062 6.384849 7.038329 7.350332 14.924071 15.498012 3.447070 4.694652 3.921875 2.172839 3.444007 1.095618 2.180956 9.063218 9.490256 13.168385 10.476920 10.527845 12.011688 15.349755 6.587582 7.187353 15.629071 16.587328 5.618709 5.019463 2.528386 4.349304 0.000000 12.096622 11.883615 13.985213 6.217202 14.061484 10.430912 12.663001 12.604507 14.653657 9.907732 9.706376 14.975079 12.080642 16.074938 7.609871 8.536862 8.300784 16.349723 16.861440 3.933031 5.404920 3.438787 3.441685 2.179911 2.183526 1.095770 10.676242 10.345964 14.644064 11.625158 11.373352 12.964224 16.584985 8.278737 7.871873 17.092803 17.950536 5.959657 4.346745 4.360409 2.511125 2.511215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.49611"
                                 y3="-2.031085"
                                 z3="-0.139865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.343752"
                                 y3="0.310102"
                                 z3="0.067913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.288166"
                                 y3="1.736839"
                                 z3="0.058957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.321862"
                                 y3="-0.194006"
                                 z3="0.529329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.551014"
                                 y3="-0.727297"
                                 z3="-0.126825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.894791"
                                 y3="0.194596"
                                 z3="0.163713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.973881"
                                 y3="1.577724"
                                 z3="0.114653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.090245"
                                 y3="-0.917819"
                                 z3="-0.075041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.100214"
                                 y3="0.592231"
                                 z3="-0.051714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.265535"
                                 y3="0.269238"
                                 z3="1.427317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.129426"
                                 y3="-0.035851"
                                 z3="-1.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.407362"
                                 y3="-1.853133"
                                 z3="-0.246487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.095799"
                                 y3="2.801806"
                                 z3="0.21974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.512408"
                                 y3="0.759177"
                                 z3="-0.096468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.922441"
                                 y3="-0.046625"
                                 z3="0.354787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.131944"
                                 y3="0.139772"
                                 z3="1.522616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.270541"
                                 y3="-0.152742"
                                 z3="-0.909671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.799576"
                                 y3="-1.673717"
                                 z3="-0.288541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.350143"
                                 y3="-0.362259"
                                 z3="-0.212464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.62645"
                                 y3="0.02063"
                                 z3="-0.23797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.176865"
                                 y3="0.244773"
                                 z3="-0.362237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.500933"
                                 y3="0.540148"
                                 z3="-1.231839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.171648"
                                 y3="-0.709446"
                                 z3="0.856265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.893784"
                                 y3="0.33499"
                                 z3="-1.137356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.561526"
                                 y3="-0.911733"
                                 z3="0.94875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.427157"
                                 y3="-0.391162"
                                 z3="-0.04686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.873219"
                                 y3="0.401918"
                                 z3="2.328824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.635447"
                                 y3="-0.144339"
                                 z3="-1.965013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.950792"
                                 y3="-2.846809"
                                 z3="-0.301772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.552274"
                                 y3="2.835903"
                                 z3="1.180751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.334584"
                                 y3="2.826291"
                                 z3="-0.580307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.742672"
                                 y3="3.687115"
                                 z3="0.142463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.912195"
                                 y3="1.775984"
                                 z3="-0.038476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.638361"
                                 y3="0.175876"
                                 z3="2.49179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.856363"
                                 y3="-0.370228"
                                 z3="-1.809686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.463345"
                                 y3="-2.539946"
                                 z3="-0.379414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.437005"
                                 y3="-0.227507"
                                 z3="-0.245636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.854124"
                                 y3="0.830537"
                                 z3="-1.250467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.084591"
                                 y3="1.104056"
                                 z3="-2.076454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.483064"
                                 y3="-1.102443"
                                 z3="1.61112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.560992"
                                 y3="0.737713"
                                 z3="-1.907118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.977419"
                                 y3="-1.474224"
                                 z3="1.791967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.508516"
                                 y3="-0.55157"
                                 z3="0.028262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2548999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8515154 0.0622235 0.0604237</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= 18145 NPrTT= 94125 LenC2= 13552 LenP2D= 42271.</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= 294 RedAO= T EigKep= 6.19D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43.</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">-1086.18586338987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.95991169203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225951697842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.44765603685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.487744344821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.50926656768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061610530833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58537064733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076104079652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59595776583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010587118501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59755515135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001597385516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59773132327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176171918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59778641112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055087849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59801541765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229006534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802420045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008782805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59801770894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006491513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802613615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008427205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802644858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802645403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802645451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802645461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.59802645464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1086.59802645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.081159936349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.446819444723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.319100353628e+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=      281956 IEndB=      281956 NGot=   402653184 MDV=   402474599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474599 LenY=   402387722</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652456 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= 620000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.42D+03 2.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.53D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 8.80D-01 8.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.58D-04 2.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.93D-07 3.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.94D-11 3.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.64D-15 5.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 642 with 132 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 308.93 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">556.828 -1.893 195.869 5.979 -10.392 174.103</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">913.776 20.842 412.487 25.650 -28.834 364.026</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">PT6204.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T12:48:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.73959 -14.06498 -14.01087 -13.99868 -10.00968 -9.99483 -9.95906 -9.95743 -9.95258 -9.95085 -9.92792 -9.92468 -9.92339 -9.92276 -9.92217 -9.92120 -9.92083 -9.91954 -9.91867 -9.91783 -9.91724 -9.91486 -9.91477 -9.91443 -9.91143 -9.90479 -0.96037 -0.90727 -0.86838 -0.84436 -0.79142 -0.78177 -0.77574 -0.71423 -0.71051 -0.69601 -0.69327 -0.68724 -0.67406 -0.65853 -0.61531 -0.59126 -0.57690 -0.56949 -0.56148 -0.55050 -0.54489 -0.51740 -0.50671 -0.50082 -0.47608 -0.46719 -0.45515 -0.44293 -0.42669 -0.42336 -0.41248 -0.40784 -0.40358 -0.39967 -0.39026 -0.38917 -0.38728 -0.38405 -0.38195 -0.37416 -0.36637 -0.36039 -0.35819 -0.35211 -0.34254 -0.33642 -0.32546 -0.32439 -0.31962 -0.31777 -0.31084 -0.30924 -0.30382 -0.26214 -0.25559 -0.24229 -0.23909 -0.23456 -0.22474 -0.22065 -0.21262 -0.20567 -0.20021</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.10264 -0.07690 -0.06896 -0.05163 -0.04914 -0.04083 -0.01354 -0.00297 0.02035 0.06990 0.07862 0.09301 0.09373 0.09851 0.10040 0.10357 0.11565 0.12167 0.12278 0.12692 0.12758 0.13018 0.13341 0.13659 0.14192 0.14397 0.14942 0.15472 0.15704 0.16278 0.16565 0.17127 0.18401 0.18924 0.19519 0.19712 0.20387 0.20598 0.21005 0.21667 0.22839 0.23281 0.24166 0.24491 0.24718 0.25224 0.25650 0.26030 0.26339 0.27126 0.27518 0.27820 0.28794 0.29429 0.29950 0.30987 0.31238 0.31673 0.32010 0.32226 0.32383 0.32702 0.33466 0.33548 0.34188 0.34269 0.34839 0.35396 0.35615 0.35729 0.36053 0.36279 0.36745 0.37492 0.38006 0.38274 0.38822 0.39130 0.39227 0.39455 0.39873 0.40227 0.40694 0.40906 0.41436 0.41815 0.42147 0.42251 0.42607 0.43520 0.43772 0.45074 0.45356 0.46287 0.46599 0.47067 0.47700 0.48749 0.49480 0.49932 0.51556 0.52297 0.52825 0.53655 0.54849 0.55050 0.56384 0.57451 0.59253 0.59500 0.61016 0.61476 0.61744 0.61864 0.62540 0.63298 0.63487 0.64736 0.65035 0.66090 0.67693 0.68210 0.68533 0.70087 0.70444 0.71106 0.72212 0.74441 0.74563 0.78238 0.78744 0.83828 0.85020 0.86276 0.87655 0.88687 0.88979 0.89907 0.90213 0.91446 0.93071 0.93951 0.94746 0.96012 0.96990 0.97159 0.97761 0.99285 1.00127 1.01259 1.02273 1.03443 1.04232 1.05412 1.07336 1.09735 1.11616 1.12703 1.13067 1.14218 1.15479 1.16256 1.18225 1.18822 1.21079 1.22621 1.23812 1.26548 1.28669 1.31006 1.33212 1.37195 1.43637 1.46850 1.47365 1.47725 1.48750 1.56298 1.72981 22.26633 22.30806 22.36911 22.44397 22.49922 22.50354 22.53189 22.54387 22.56732 22.57115 22.58905 22.60280 22.61206 22.63763 22.65854 22.67368 22.67398 22.68938 22.69509 22.76159 22.76825 22.77322 31.52604 31.55348 31.56226 41.57547</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.233270 -0.349390 -0.046232 -0.070913 0.162119 0.468124 0.105328 0.115138 0.048641 -0.342817 -0.328256 -0.321905 -0.767566 -0.350262 0.250688 -0.368531 -0.344911 -0.244682 -0.205723 0.432233 -0.376392 -0.367653 -0.369580 -0.230929 -0.219486 -0.228077 0.253729 0.250320 0.271229 0.250818 0.247306 0.266313 0.259912 0.256844 0.245520 0.233121 0.232687 0.216897 0.227999 0.276401 0.231051 0.231571 0.232587</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.233270 -0.349390 -0.046232 -0.070913 0.162119 0.468124 0.105328 0.115138 0.048641 -0.089088 -0.077936 -0.050676 -0.003128 -0.090350 0.250688 -0.111687 -0.099392 -0.011561 0.026963 0.432233 -0.159495 -0.139654 -0.093180 0.000122 0.012084 0.004510</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">-9.64277731e-01 9.31919237e-01 -3.95228254e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.56827818e+02 -1.89347549e+00 1.95868867e+02 5.97921296e+00 -1.03916231e+01 1.74102512e+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">-7.7430 -0.0005 0.0007 0.0010 1.0922 4.2998 14.8237 22.3836 23.9702</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">14.6372 22.3738 23.8450 41.0273 56.7410 70.7270 100.3700 124.4065 126.5160 148.8045 157.9887 176.1215 206.6876 241.0856 265.9727 282.6005 297.0235 317.0064 349.6691 390.3096 401.7477 405.3161 414.0855 444.2916 446.5722 473.3690 506.8962 512.6922 529.7378 538.6077 546.4523 590.5488 613.9660 619.3263 623.4780 640.0822 651.3684 677.6696 692.2992 698.0741 730.7080 771.9641 784.0104 795.8352 806.1078 821.7367 834.1684 843.9763 850.5535 857.7419 871.1994 896.7780 931.3630 949.1167 969.7611 979.4924 983.5518 987.6715 988.2952 989.7996 1000.8287 1002.5871 1008.2030 1014.1729 1021.5960 1026.0666 1046.4737 1077.5613 1080.4271 1102.6352 1108.0457 1162.2689 1163.5181 1172.7077 1179.3858 1188.2203 1213.3117 1235.5345 1239.3092 1250.7414 1290.8644 1291.5577 1310.6037 1314.3600 1351.4961 1368.8785 1391.6317 1395.9147 1397.3790 1413.7217 1440.6276 1446.5042 1455.4569 1457.8334 1463.1927 1478.9002 1493.7010 1560.7291 1564.0109 1569.1661 1577.8381 1596.3488 1613.0861 1613.9278 1622.2895 1625.6314 2943.8559 2997.0557 3075.9417 3117.4252 3130.9201 3134.1215 3134.2047 3136.7140 3142.5020 3144.5979 3148.8444 3158.8005 3160.1594 3163.9333 3169.2656 3169.6514 3173.5573</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.5033 5.5296 6.0836 3.9016 5.0945 5.9878 3.8176 5.4110 5.9433 4.0497 2.6767 1.4291 5.3647 4.3260 3.3786 4.3528 4.4515 4.8689 5.1556 5.8000 5.0111 2.8582 2.9297 5.9993 3.9604 3.6963 4.5087 4.7614 3.8989 5.6551 3.9988 5.1437 6.4119 5.0114 4.8275 5.5342 5.6931 6.7083 4.4467 1.8026 3.6878 1.7245 1.5094 3.4686 3.8990 1.9465 1.7592 3.6838 4.6065 1.2508 3.3231 1.5145 1.3714 1.4160 1.3689 1.3734 1.7018 2.3680 5.6244 1.7608 2.9019 1.3306 1.3634 2.5422 2.1340 2.1190 1.5478 3.0615 1.6009 1.8868 1.3080 1.6802 1.1565 1.0681 1.1226 1.6668 2.1850 3.2938 3.2266 2.3861 1.9031 1.3444 2.1347 2.3657 2.9690 2.6708 9.6656 1.2463 4.1229 3.8749 2.2336 1.4642 1.7210 2.6065 1.0697 2.3395 2.8235 6.8009 7.2325 7.4899 6.6157 6.0590 8.4029 6.3146 7.5144 7.5204 1.0860 1.0381 1.0969 1.0879 1.0869 1.0968 1.0882 1.0881 1.0894 1.0919 1.0900 1.0959 1.0967 1.0955 1.1004 1.0969 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0006 0.0016 0.0020 0.0039 0.0097 0.0176 0.0227 0.0493 0.0560 0.0528 0.0394 0.0261 0.1350 0.1481 0.1408 0.2048 0.2314 0.2883 0.3714 0.5206 0.4765 0.2767 0.2960 0.6977 0.4653 0.4880 0.6826 0.7374 0.6446 0.9666 0.7035 1.0569 1.4240 1.1325 1.1056 1.3359 1.4232 1.8151 1.2557 0.5175 1.1601 0.6055 0.5466 1.2943 1.4928 0.7744 0.7212 1.5460 1.9635 0.5422 1.4860 0.7176 0.7009 0.7515 0.7585 0.7763 0.9699 1.3610 3.2367 1.0164 1.7126 0.7880 0.8165 1.5406 1.3122 1.3144 0.9987 2.0945 1.1010 1.3516 0.9462 1.3373 0.9224 0.8655 0.9200 1.3865 1.8952 2.9625 2.9198 2.1993 1.8684 1.3213 2.1604 2.4079 3.1952 2.9486 11.0288 1.4309 4.7433 4.5629 2.7313 1.8050 2.1479 3.2639 1.3493 3.0148 3.7117 9.7604 10.4236 10.8658 9.7040 9.0971 12.8824 9.6909 11.6520 11.7094 5.5453 5.4940 6.1145 6.2291 6.2773 6.3478 6.2982 6.3075 6.3384 6.3613 6.3678 6.4428 6.4531 6.4614 6.5123 6.4928 6.5261</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.5296 0.0760 0.6027 0.2241 0.2648 0.2337 4.2936 0.4180 1.9809 0.3214 1.5422 0.2222 7.2196 6.7129 12.9988 2.2710 1.5245 3.0199 4.1152 2.3003 2.0292 0.2666 3.9524 0.8768 1.0123 8.0397 7.8453 1.2633 2.0737 5.6192 13.8766 11.8435 0.4671 14.7849 2.7583 4.3241 26.8811 7.9305 12.4458 56.1947 1.8361 38.4361 77.7609 2.1562 16.4232 19.5723 16.1576 6.6131 9.9120 0.2550 17.4949 0.8154 1.6616 2.6843 1.0041 2.9416 16.7105 2.4040 3.1052 9.3870 6.6120 0.0119 3.4563 16.9558 7.8588 3.4114 3.4369 19.4257 14.7178 12.9318 13.3358 68.9264 2.9692 1.4378 15.1666 11.9047 1.6883 36.7064 30.6177 12.0559 0.8906 1.2454 47.2305 174.2007 5.6046 1.5378 32.8028 30.5615 3.2762 4.0598 16.7490 12.8047 59.9869 51.6880 26.0400 13.4693 146.0205 208.9517 25.4588 31.8312 92.6428 83.3481 269.2373 2.3742 31.5463 116.8588 49.8682 16.5154 8.6488 7.8132 0.0257 19.8336 0.2998 10.9159 11.4030 20.9358 8.3919 24.6950 8.4064 12.5416 31.4116 3.1446 28.9949</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15867">0.03 -0.03 0.18 0.00 -0.02 0.00 -0.03 0.01 -0.11 0.00 -0.07 -0.02 0.01 0.00 0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.08 0.02 -0.02 0.09 -0.01 0.02 -0.05 0.01 -0.15 0.00 -0.01 0.08 -0.02 0.03 0.01 0.12 -0.05 -0.02 -0.12 -0.01 0.04 -0.09 0.00 -0.05 -0.01 0.01 -0.16 0.00 -0.01 0.07 -0.03 0.03 0.03 0.08 0.00 0.05 -0.03 0.00 0.04 0.02 0.00 0.04 0.03 -0.01 0.17 0.09 0.00 -0.10 -0.07 -0.01 0.17 0.08 0.00 -0.10 -0.09 0.00 0.03 -0.01 0.01 -0.23 0.01 -0.01 0.17 -0.04 0.05 0.00 0.20 -0.08 -0.02 -0.14 -0.02 -0.04 -0.15 -0.06 -0.01 -0.11 -0.03 0.05 -0.17 0.01 -0.25 0.01 -0.01 0.16 -0.04 0.04 0.04 0.13 0.00 0.06 -0.06 0.00 0.15 0.10 -0.01 0.28 0.16 0.01 -0.20 -0.13 -0.01 0.27 0.14 0.01 -0.21 -0.16 0.00 0.03 -0.02 -0.10 0.06 0.02 0.01 0.07 -0.01 0.07 -0.02 -0.01 0.01 0.08 -0.01 -0.04 -0.03 0.01 0.00 0.12 -0.01 0.06 0.04 -0.01 -0.05 0.03 0.01 0.02 -0.05 0.00 0.01 0.09 -0.01 0.00 0.18 -0.02 -0.09 -0.07 0.03 0.11 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                        y3="0.231056"
                        z3="-0.28956"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.639539"
                        y3="-0.093576"
                        z3="-0.222143"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.191172"
                        y3="-0.342877"
                        z3="-0.306177"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.518584"
                        y3="-0.781206"
                        z3="-1.103528"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.179072"
                        y3="0.825524"
                        z3="0.722189"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.910368"
                        y3="-0.556232"
                        z3="-1.045433"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.567899"
                        y3="1.047298"
                        z3="0.778836"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.4381"
                        y3="0.358278"
                        z3="-0.104086"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.865039"
                        y3="-0.030471"
                        z3="2.359716"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.618575"
                        y3="-0.272405"
                        z3="-1.961475"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.948784"
                        y3="2.668454"
                        z3="-0.824572"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.531541"
                        y3="-2.635469"
                        z3="1.671798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.309438"
                        y3="-2.945028"
                        z3="-0.061307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.715928"
                        y3="-3.666332"
                        z3="0.803351"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.892518"
                        y3="-1.83806"
                        z3="0.270814"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.645206"
                        y3="0.232354"
                        z3="2.483336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.87192"
                        y3="-0.011205"
                        z3="-1.845374"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.459898"
                        y3="2.341652"
                        z3="-0.849606"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.424724"
                        y3="0.087788"
                        z3="-0.299617"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.873002"
                        y3="-1.081671"
                        z3="-1.073761"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.106616"
                        y3="-1.490991"
                        z3="-1.83236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.487029"
                        y3="1.346124"
                        z3="1.391856"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.58111"
                        y3="-1.089198"
                        z3="-1.728029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.979427"
                        y3="1.755434"
                        z3="1.506549"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.518622"
                        y3="0.534373"
                        z3="-0.057449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2548999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H17N3O/c1-16-24-21-10-6-5-9-20(21)22(26)25(16)19-13-11-18(12-14-19)23-15-17-7-3-2-4-8-17/h2-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,26,24,25,18,19,22,23,12,14,16,17,10,11,21,7,20,15,6,5,9,8,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.1/rA:43O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s1s2s5;s3s5;s6;s6;s5;s7;s9;s4;s10s15;s11s15;s12;s14s18;;s4s20;s20;s20;s22;s23;s24s25;s10;s11;s12;s13;s13;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
