<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269255</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.00503"
                        y3="0.96491"
                        z3="-0.03805"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7087"
                        y3="-1.20719"
                        z3="0.09674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.13416"
                        y3="0.12712"
                        z3="0.0200"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.68188"
                        y3="-2.32365"
                        z3="0.19009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71852"
                        y3="-1.2063"
                        z3="0.09136"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.02622"
                        y3="-1.93917"
                        z3="-0.46009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13685"
                        y3="0.15799"
                        z3="0.00331"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53522"
                        y3="0.51618"
                        z3="0.00998"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.47829"
                        y3="-0.52738"
                        z3="-0.18213"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52226"
                        y3="0.52953"
                        z3="-0.02918"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.69887"
                        y3="-2.23927"
                        z3="0.15177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.46426"
                        y3="-0.53284"
                        z3="0.03281"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.97406"
                        y3="1.83073"
                        z3="0.21071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8435"
                        y3="-0.22177"
                        z3="-0.16578"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.02267"
                        y3="-1.9072"
                        z3="0.12306"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.97513"
                        y3="1.87221"
                        z3="-0.11767"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.34261"
                        y3="2.11869"
                        z3="0.21906"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.27392"
                        y3="1.0948"
                        z3="0.03392"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.85146"
                        y3="-0.21563"
                        z3="0.00413"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.32687"
                        y3="2.14884"
                        z3="-0.14362"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.27208"
                        y3="1.09536"
                        z3="-0.08211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.83826"
                        y3="-2.58086"
                        z3="1.26086"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.28312"
                        y3="-3.23941"
                        z3="-0.28974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.80057"
                        y3="-2.66479"
                        z3="-0.14183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93938"
                        y3="-2.05135"
                        z3="-1.56456"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.02086"
                        y3="1.96188"
                        z3="-0.11463"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.36622"
                        y3="-3.27302"
                        z3="0.21992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.25676"
                        y3="2.63183"
                        z3="0.36904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.58045"
                        y3="-1.01014"
                        z3="-0.30942"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.78947"
                        y3="-2.67852"
                        z3="0.16798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.24925"
                        y3="2.67981"
                        z3="-0.16482"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.67975"
                        y3="3.14166"
                        z3="0.37393"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.33926"
                        y3="1.31862"
                        z3="0.0452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.57749"
                        y3="-1.02612"
                        z3="0.05146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.68135"
                        y3="3.17555"
                        z3="-0.21137"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.33383"
                        y3="1.33552"
                        z3="-0.1039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C20H15N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</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/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-27712.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=000269255.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269255</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 7 26 3 4 5 8 6 22 23 7 11 9 24 25 10 9 13 14 12 16 15 27 15 19 17 28 18 29 30 20 31 18 32 33 21 34 21 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4072 1.3988 1.0 1.4026 1.484 1.4272 1.4541 1.542 1.1123 1.1081 1.4297 1.4254 1.5082 1.1079 1.1135 1.4347 1.4196 1.4003 1.3991 1.4212 1.4198 1.3651 1.0881 1.4464 1.4233 1.3985 1.0869 1.3995 1.0887 1.0886 1.38 1.0869 1.3964 1.0882 1.0887 1.3795 1.0891 1.4167 1.0883 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 7 3 3 4 1 1 2 2 2 2 6 6 22 2 2 7 4 4 4 9 9 24 1 1 5 3 3 9 6 6 8 7 7 12 5 5 15 10 10 15 8 8 17 9 9 18 11 11 12 10 10 20 13 13 18 14 14 17 12 12 21 16 16 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 26 26 4 5 5 2 8 8 6 22 23 22 23 23 7 11 11 9 24 25 24 25 25 5 10 10 9 13 13 8 14 14 12 16 16 15 27 27 15 19 19 17 28 28 18 29 29 12 30 30 20 31 31 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">108.0808 125.7319 126.1762 121.3467 107.6103 131.0318 108.9792 127.8465 123.174 110.9534 109.0699 111.0094 109.9374 109.7067 106.0429 107.0631 133.4053 119.5315 114.6451 108.9604 108.9719 110.5262 107.4853 105.8695 108.2659 129.6576 122.0765 116.3806 123.5134 120.0849 120.9248 119.94 119.0831 116.453 123.6645 119.8825 119.3259 118.7436 121.9305 120.7074 118.5895 120.7032 120.0534 120.3958 119.5489 120.4825 120.0528 119.4647 121.9057 120.655 117.4393 120.2114 119.4965 120.292 120.0574 119.8404 120.1018 120.2379 119.7268 120.0353 120.6795 118.8801 120.4404 120.2419 120.6196 119.1385 120.3952 120.5448 119.06</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">7 7 26 26 3 3 26 26 4 4 5 5 3 3 3 5 5 5 3 3 4 4 1 1 2 2 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 7 7 4 4 24 24 25 25 1 1 5 5 3 3 13 13 3 3 9 9 6 6 8 8 7 7 16 16 7 7 12 12 5 5 27 27 10 10 19 19 10 10 15 15 8 8 28 28 9 9 29 29 10 10 31 31 13 13 32 32 12 12 34 34 16 16 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">3 3 3 3 7 7 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">2 8 2 8 5 10 5 10 1 8 1 8 6 22 23 6 22 23 7 11 7 11 9 13 9 13 9 24 25 9 24 25 9 24 25 1 10 1 10 15 27 15 27 8 14 8 14 8 14 12 16 12 16 6 14 6 14 17 28 17 28 18 29 18 29 15 19 15 19 20 31 20 31 12 30 12 30 11 30 11 30 21 34 21 34 18 32 18 32 17 33 17 33 21 35 21 35 14 33 14 33 20 36 20 36 19 36 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-0.0514 179.7827 178.7951 -1.3708 -0.1176 179.9496 -178.9577 1.1096 179.1091 -0.7344 0.1996 -179.6438 26.9804 -94.266 149.2472 -154.3977 84.356 -32.1308 -0.2675 179.8102 -179.0328 1.045 168.2081 -13.4679 -11.9794 166.3446 -40.5254 -164.9643 79.9577 80.2094 -44.2296 -159.3075 -163.5468 72.0142 -43.0637 0.2381 -179.823 -179.8268 0.1121 179.8477 -0.1663 -0.0668 179.9191 31.1574 -151.4913 154.7639 -27.8848 -90.1441 87.2072 179.8384 -0.1509 -0.0863 179.9245 -4.3208 178.3056 177.2942 -0.0795 -178.4215 1.0703 -0.1567 179.3351 -177.2466 2.725 0.1534 -179.875 0.0194 -179.9844 -179.9909 0.0053 179.9865 -0.0159 -0.0024 179.9952 0.0015 179.9999 -179.984 0.0145 0.0224 -179.976 -179.9737 0.0279 -0.0039 179.9955 179.9923 -0.0083 0.3206 -179.9128 -179.1755 0.5911 0.0087 -179.9483 -179.963 0.08 -0.0019 179.9977 -179.9995 0.0002 -0.2475 179.7093 179.9865 -0.0566 -0.0004 180.0 -179.9997 0.0006 0.0033 -179.997 -179.9963 0.0033</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10723 LenP2D= 35016.</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= 240 RedAO= T EigKep= 2.77D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 6 out of a maximum of 216</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="102">0.00323 0.00955 0.01253 0.01445 0.01480 0.01649 0.01651 0.01695 0.01697 0.01703 0.01727 0.01773 0.01810 0.01963 0.01976 0.01989 0.02030 0.02080 0.02086 0.02100 0.02107 0.02107 0.02116 0.02119 0.02142 0.02166 0.02178 0.02227 0.02282 0.03554 0.04290 0.05537 0.05963 0.08844 0.09043 0.09622 0.11727 0.14821 0.15955 0.15986 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16099 0.20340 0.21911 0.22001 0.22188 0.22400 0.22594 0.22693 0.24247 0.24370 0.24612 0.24907 0.24931 0.24976 0.26105 0.27561 0.30396 0.32290 0.32373 0.32637 0.32811 0.32949 0.34908 0.34954 0.34966 0.34989 0.35008 0.35027 0.35029 0.35079 0.35173 0.35301 0.35378 0.36497 0.37042 0.38382 0.38512 0.38796 0.39617 0.40028 0.40801 0.41618 0.41906 0.42963 0.43412 0.43702 0.44404 0.45135 0.45718 0.45944 0.47002 0.47437 0.47930 0.49620 0.51081</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03986680D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071937 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000139 0.00000138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.65517 2.63978 1.92208 2.65335 2.85395 2.72082 2.75596 2.93647 2.09879 2.09025 2.70995 2.71036 2.88813 2.08905 2.09968 2.70516 2.71080 2.68339 2.66511 2.74236 2.70440 2.63008 2.07033 2.73222 2.70353 2.66705 2.07368 2.67679 2.07291 2.07192 2.64542 2.07382 2.67127 2.07027 2.07015 2.64577 2.07256 2.69852 2.07029 2.06997 1.90557 2.18477 2.19111 2.09690 1.87303 2.31175 1.89716 2.21952 2.16518 1.91211 1.91893 1.94332 1.91754 1.91138 1.85997 1.87224 2.33151 2.07942 1.98643 1.92504 1.88242 1.91983 1.88209 1.86304 1.87673 2.25926 2.14719 2.03028 2.16452 2.08817 2.08292 2.12286 2.07577 2.03021 2.17175 2.08122 2.08329 2.09582 2.10407 2.09942 2.06766 2.11610 2.10494 2.09830 2.07970 2.11544 2.07942 2.08828 2.12681 2.09683 2.05955 2.10795 2.09503 2.08021 2.09236 2.09372 2.09705 2.08960 2.09590 2.09768 2.11717 2.06982 2.09620 2.09828 2.09502 2.08989 2.09409 2.09893 2.09016 0.00562 3.09309 3.08681 -0.10890 -0.00918 3.12876 -3.09009 0.04784 3.08993 0.00039 0.00023 -3.08931 0.52552 -1.58346 2.64246 -2.68324 1.49097 -0.56630 -0.00579 3.14071 -3.08654 0.05996 2.95848 -0.20543 -0.24499 2.87428 -0.81121 -2.97857 1.27616 1.29861 -0.86875 -2.89721 -2.94731 1.16852 -0.85994 0.00918 -3.12905 -3.13648 0.00848 3.13055 -0.01061 -0.00568 3.13634 0.63054 -2.57322 2.80070 -0.40306 -1.45701 1.62241 3.13977 0.00127 -0.00599 3.13871 -0.09153 3.11054 3.07135 -0.00976 -3.12079 -0.00354 -0.00221 3.11503 -3.06644 0.06509 0.01323 -3.13843 0.00098 -3.13964 3.13964 -0.00098 3.13914 -0.00106 0.00073 -3.13947 0.00091 -3.14059 -3.14112 0.00057 0.00147 -3.14021 -3.14112 0.00038 0.00046 -3.14155 -3.14014 0.00102 0.01096 3.14093 -3.10654 0.02342 -0.00462 3.13980 -3.13610 0.00832 0.00005 -3.14141 3.14026 -0.00120 -0.00760 3.13116 -3.13755 0.00121 0.00031 3.14153 -3.14085 0.00037 -0.00058 3.14139 3.14088 -0.00034</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">-0.00001 0.00000 0.00002 -0.00006 -0.00002 0.00008 0.00003 -0.00004 -0.00005 0.00003 -0.00007 0.00004 0.00003 0.00005 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 -0.00014 0.00006 -0.00002 0.00001 0.00005 0.00002 0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00007 -0.00012 -0.00006 -0.00004 -0.00001 0.00005 -0.00004 0.00008 -0.00001 0.00001 0.00011 -0.00002 -0.00020 0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00009 -0.00006 0.00008 -0.00001 0.00012 -0.00001 -0.00006 0.00007 0.00000 -0.00005 0.00001 0.00004 0.00005 0.00002 -0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00013 0.00014 0.00002 0.00004 -0.00006 0.00001 -0.00007 0.00005 0.00006 0.00001 -0.00006 -0.00002 0.00013 -0.00011 -0.00003 -0.00004 0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00006 -0.00003 0.00001 0.00002 0.00001 0.00009 -0.00010 0.00000 0.00006 -0.00006 0.00018 0.00073 -0.00161 -0.00107 -0.00089 0.00013 0.00092 0.00193 0.00057 0.00004 0.00059 0.00007 0.00022 0.00039 0.00034 0.00019 0.00035 0.00030 -0.00112 -0.00075 -0.00109 -0.00072 -0.00094 -0.00064 -0.00032 -0.00002 -0.00016 -0.00002 -0.00001 -0.00014 0.00000 0.00000 -0.00020 -0.00006 -0.00005 0.00124 0.00030 0.00093 -0.00001 -0.00057 -0.00024 -0.00016 0.00017 -0.00013 -0.00012 -0.00029 -0.00029 -0.00025 -0.00024 -0.00100 -0.00070 0.00015 0.00045 0.00034 0.00033 0.00005 0.00004 -0.00034 -0.00052 -0.00002 -0.00021 -0.00002 -0.00004 -0.00001 -0.00003 -0.00014 -0.00004 -0.00042 -0.00032 -0.00003 0.00011 0.00028 0.00041 0.00018 0.00030 -0.00015 -0.00003 -0.00002 -0.00015 -0.00013 -0.00025 0.00014 0.00008 0.00024 0.00018 -0.00002 -0.00013 0.00017 0.00006 -0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 -0.00019 -0.00016 0.00005 0.00002 0.00016 0.00013 0.00008 -0.00001 0.00015 0.00005 -0.00013 -0.00004 -0.00016 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.65516 2.63978 1.92210 2.65329 2.85393 2.72090 2.75599 2.93643 2.09874 2.09029 2.70988 2.71040 2.88816 2.08910 2.09962 2.70517 2.71078 2.68338 2.66510 2.74221 2.70446 2.63005 2.07034 2.73226 2.70356 2.66706 2.07370 2.67678 2.07295 2.07191 2.64539 2.07382 2.67126 2.07027 2.07015 2.64574 2.07257 2.69854 2.07030 2.06998 1.90564 2.18466 2.19105 2.09685 1.87303 2.31180 1.89712 2.21960 2.16516 1.91212 1.91904 1.94330 1.91735 1.91148 1.85996 1.87227 2.33148 2.07943 1.98634 1.92498 1.88249 1.91982 1.88221 1.86303 1.87666 2.25932 2.14720 2.03023 2.16454 2.08821 2.08297 2.12288 2.07570 2.03022 2.17173 2.08123 2.08328 2.09569 2.10421 2.09944 2.06770 2.11605 2.10495 2.09823 2.07975 2.11550 2.07943 2.08822 2.12679 2.09696 2.05944 2.10792 2.09499 2.08028 2.09232 2.09373 2.09708 2.08959 2.09585 2.09774 2.11715 2.06982 2.09622 2.09829 2.09511 2.08979 2.09409 2.09899 2.09010 0.00580 3.09382 3.08519 -0.10997 -0.01006 3.12889 -3.08917 0.04977 3.09050 0.00043 0.00083 -3.08924 0.52574 -1.58307 2.64280 -2.68306 1.49132 -0.56600 -0.00691 3.13996 -3.08763 0.05924 2.95754 -0.20607 -0.24532 2.87426 -0.81137 -2.97858 1.27615 1.29847 -0.86875 -2.89720 -2.94751 1.16846 -0.85999 0.01041 -3.12874 -3.13556 0.00847 3.12998 -0.01085 -0.00584 3.13651 0.63041 -2.57334 2.80041 -0.40335 -1.45726 1.62217 3.13877 0.00057 -0.00583 3.13916 -0.09119 3.11087 3.07140 -0.00973 -3.12113 -0.00407 -0.00224 3.11482 -3.06646 0.06505 0.01322 -3.13845 0.00084 -3.13967 3.13922 -0.00129 3.13911 -0.00095 0.00101 -3.13905 0.00108 -3.14029 -3.14127 0.00054 0.00145 -3.14036 -3.14125 0.00013 0.00060 -3.14148 -3.13990 0.00121 0.01094 3.14080 -3.10638 0.02349 -0.00465 3.13979 -3.13611 0.00833 -0.00001 -3.14143 3.14007 -0.00136 -0.00755 3.13119 -3.13739 0.00135 0.00040 3.14152 -3.14070 0.00043 -0.00071 3.14135 3.14072 -0.00041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000053 0.000012 0.004213 0.000719</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">-2.711747e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 7 26 3 4 5 8 6 22 23 7 11 9 24 25 10 9 13 14 12 16 15 27 15 19 17 28 18 29 30 20 31 18 32 33 21 34 21 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4051 1.3969 1.0171 1.4041 1.5102 1.4398 1.4584 1.5539 1.1106 1.1061 1.434 1.4343 1.5283 1.1055 1.1111 1.4315 1.4345 1.42 1.4103 1.4512 1.4311 1.3918 1.0956 1.4458 1.4306 1.4113 1.0973 1.4165 1.0969 1.0964 1.3999 1.0974 1.4136 1.0955 1.0955 1.4001 1.0968 1.428 1.0956 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 7 3 3 4 1 1 2 2 2 2 6 6 22 2 2 7 4 4 4 9 9 24 1 1 5 3 3 9 6 6 8 7 7 12 5 5 15 10 10 15 8 8 17 9 9 18 11 11 12 10 10 20 13 13 18 14 14 17 12 12 21 16 16 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 26 26 4 5 5 2 8 8 6 22 23 22 23 23 7 11 11 9 24 25 24 25 25 5 10 10 9 13 13 8 14 14 12 16 16 15 27 27 15 19 19 17 28 28 18 29 29 12 30 30 20 31 31 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">109.1812 125.1784 125.5413 120.1434 107.3168 132.4534 108.699 127.1691 124.0554 109.556 109.9467 111.3438 109.8672 109.514 106.5682 107.2715 133.5857 119.1422 113.8141 110.2969 107.8545 109.9984 107.8361 106.7444 107.5286 129.4459 123.0252 116.3263 124.0181 119.6434 119.3422 121.6312 118.9327 116.3224 124.4323 119.245 119.3639 120.0817 120.5544 120.2878 118.4684 121.2438 120.604 120.2235 119.158 121.2057 119.1421 119.6497 121.857 120.1395 118.0035 120.7765 120.0363 119.1872 119.8832 119.9616 120.1519 119.7252 120.0865 120.1881 121.3051 118.5917 120.1033 120.2225 120.0356 119.742 119.9826 120.2598 119.7576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">7 7 26 26 3 3 26 26 4 4 5 5 3 3 3 5 5 5 3 3 4 4 1 1 2 2 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 7 7 4 4 24 24 25 25 1 1 5 5 3 3 13 13 3 3 9 9 6 6 8 8 7 7 16 16 7 7 12 12 5 5 27 27 10 10 19 19 10 10 15 15 8 8 28 28 9 9 29 29 10 10 31 31 13 13 32 32 12 12 34 34 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 3 7 7 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">2 8 2 8 5 10 5 10 1 8 1 8 6 22 23 6 22 23 7 11 7 11 9 13 9 13 9 24 25 9 24 25 9 24 25 1 10 1 10 15 27 15 27 8 14 8 14 8 14 12 16 12 16 6 14 6 14 17 28 17 28 18 29 18 29 15 19 15 19 20 31 20 31 12 30 12 30 11 30 11 30 21 34 21 34 18 32 18 32 17 33 17 33 21 35 21 35 14 33 14 33 20 36 20 36 19 36 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">0.3218 177.221 176.861 -6.2398 -0.5257 179.2646 -177.0493 2.7411 177.04 0.0223 0.0134 -177.0043 30.11 -90.7255 151.4018 -153.7384 85.4261 -32.4466 -0.3315 179.9496 -176.8459 3.4352 169.5085 -11.7703 -14.0372 164.684 -46.479 -170.6593 73.1185 74.4047 -49.7756 -165.9978 -168.8683 66.9513 -49.2708 0.5258 -179.2811 -179.7073 0.4858 179.3673 -0.6082 -0.3254 179.6992 36.1272 -147.4348 160.4684 -23.0936 -83.4808 92.9573 179.8953 0.073 -0.3431 179.8346 -5.2442 178.221 175.9754 -0.5594 -178.8081 -0.2029 -0.1269 178.4783 -175.6943 3.7292 0.7579 -179.8186 0.0562 -179.8879 179.8882 -0.0559 179.8594 -0.0607 0.042 -179.8781 0.052 -179.9426 -179.9727 0.0327 0.0845 -179.9208 -179.973 0.0217 0.0266 -179.9978 -179.917 0.0586 0.628 179.9621 -177.9919 1.3421 -0.2645 179.8976 -179.6851 0.477 0.0026 -179.9895 179.9234 -0.0687 -0.4355 179.4023 -179.7682 0.0696 0.0178 179.9965 -179.9574 0.0213 -0.033 179.9881 179.9591</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.005031"
                                 y3="0.964907"
                                 z3="-0.038049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.708695"
                                 y3="-1.207189"
                                 z3="0.096744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.134164"
                                 y3="0.127122"
                                 z3="0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.681876"
                                 y3="-2.323654"
                                 z3="0.19009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.718516"
                                 y3="-1.206301"
                                 z3="0.091358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.026218"
                                 y3="-1.939174"
                                 z3="-0.460088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.136848"
                                 y3="0.157993"
                                 z3="0.003308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.535218"
                                 y3="0.51618"
                                 z3="0.009975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.47829"
                                 y3="-0.527375"
                                 z3="-0.182129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.522255"
                                 y3="0.529534"
                                 z3="-0.029183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.698866"
                                 y3="-2.239274"
                                 z3="0.151773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.464257"
                                 y3="-0.53284"
                                 z3="0.032814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.974057"
                                 y3="1.830725"
                                 z3="0.210708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.843498"
                                 y3="-0.221768"
                                 z3="-0.165779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.022673"
                                 y3="-1.907196"
                                 z3="0.12306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.975127"
                                 y3="1.872208"
                                 z3="-0.117674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.342611"
                                 y3="2.118685"
                                 z3="0.219056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.27392"
                                 y3="1.094802"
                                 z3="0.033918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.851456"
                                 y3="-0.215633"
                                 z3="0.004127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.326873"
                                 y3="2.148838"
                                 z3="-0.143617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.272083"
                                 y3="1.095355"
                                 z3="-0.082114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.838255"
                                 y3="-2.580859"
                                 z3="1.260862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.283121"
                                 y3="-3.239407"
                                 z3="-0.28974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.800565"
                                 y3="-2.66479"
                                 z3="-0.141832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.939383"
                                 y3="-2.051351"
                                 z3="-1.564563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.02086"
                                 y3="1.96188"
                                 z3="-0.114625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.366222"
                                 y3="-3.273022"
                                 z3="0.219915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.256759"
                                 y3="2.631832"
                                 z3="0.369035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.580449"
                                 y3="-1.010144"
                                 z3="-0.30942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.789474"
                                 y3="-2.67852"
                                 z3="0.167976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.24925"
                                 y3="2.679809"
                                 z3="-0.164823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.679746"
                                 y3="3.14166"
                                 z3="0.373932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.339257"
                                 y3="1.318615"
                                 z3="0.045203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.577489"
                                 y3="-1.026116"
                                 z3="0.051455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.681355"
                                 y3="3.175548"
                                 z3="-0.211371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.33383"
                                 y3="1.335521"
                                 z3="-0.103903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9131 0.6295 -0.1815</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1238</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.9418 -103.8890 -129.6796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1649 0.4101 0.2700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5616 10.6145 -15.1761 2.1649 0.4101 0.2700</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.2899 14.0502 0.2019 1.7810 -4.4907 -2.3422 -3.1428 -4.7198 2.1209 -7.4450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7190.4930 -1605.6205 -178.0281 -25.5805 4.8580 -33.3299 -0.6098 3.0618 -0.4558 -1460.1410 -1517.8862 -349.1304 9.4045 -13.8521 2.4650</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="N"
                                 id="a1"
                                 x3="-0.008895"
                                 y3="0.91796"
                                 z3="-0.065973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.713469"
                                 y3="-1.248744"
                                 z3="0.073989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.139987"
                                 y3="0.085626"
                                 z3="-0.020984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.726352"
                                 y3="-2.361072"
                                 z3="0.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.72622"
                                 y3="-1.238498"
                                 z3="0.088301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.042136"
                                 y3="-1.95511"
                                 z3="-0.513306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.143238"
                                 y3="0.130178"
                                 z3="-0.008147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.538263"
                                 y3="0.499515"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.511503"
                                 y3="-0.537462"
                                 z3="-0.188096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.518464"
                                 y3="0.526501"
                                 z3="-0.038047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="1.721648"
                                 y3="-2.267888"
                                 z3="0.16943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.497793"
                                 y3="-0.541352"
                                 z3="0.042961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.968242"
                                 y3="1.835285"
                                 z3="0.216923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.881119"
                                 y3="-0.204539"
                                 z3="-0.140158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.068561"
                                 y3="-1.918143"
                                 z3="0.146016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.968122"
                                 y3="1.88152"
                                 z3="-0.137007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.34336"
                                 y3="2.151558"
                                 z3="0.247046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.304934"
                                 y3="1.130163"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a19"
                                 x3="4.886101"
                                 y3="-0.196678"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.335026"
                                 y3="2.182991"
                                 z3="-0.157038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.303179"
                                 y3="1.136238"
                                 z3="-0.078586">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.929923"
                                 y3="-2.561994"
                                 z3="1.279969">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-1.345577"
                                 y3="-3.305881"
                                 z3="-0.224287">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-3.844131"
                                 y3="-2.680723"
                                 z3="-0.284457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8625"
                                 y3="-2.011327"
                                 z3="-1.608349">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.029092"
                                 y3="1.928421"
                                 z3="-0.180435">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.420265"
                                 y3="-3.318213"
                                 z3="0.248558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.232622"
                                 y3="2.631702"
                                 z3="0.386479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.628305"
                                 y3="-0.995328"
                                 z3="-0.280293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.840127"
                                 y3="-2.694781"
                                 z3="0.206323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.238788"
                                 y3="2.699323"
                                 z3="-0.196973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.663378"
                                 y3="3.185587"
                                 z3="0.416086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.373688"
                                 y3="1.368472"
                                 z3="0.105166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.627977"
                                 y3="-1.002129"
                                 z3="0.080514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.665774"
                                 y3="3.22466"
                                 z3="-0.232962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.370792"
                                 y3="1.380763"
                                 z3="-0.095095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.282678 0.000000 1.405053 1.404094 0.000000 3.711619 1.510246 2.526269 0.000000 2.283530 1.439796 2.290846 2.699874 0.000000 4.201808 2.503310 2.832870 1.553913 3.882779 0.000000 1.396909 2.314202 2.283696 3.806189 1.434044 4.703293 0.000000 2.564587 2.528203 1.458392 2.980783 3.699378 2.557773 3.699989 0.000000 3.794922 2.898898 2.457692 2.582298 4.304201 1.528331 4.705819 1.434491 0.000000 2.557648 3.689097 3.684960 5.139697 2.518596 6.107744 1.431508 5.056940 6.124952 0.000000 3.633156 2.641507 3.710019 3.449461 1.434260 4.822613 2.473219 5.082735 5.523411 2.913172 0.000000 3.799779 4.270373 4.680406 5.534430 2.858266 6.714076 2.448978 6.125297 7.013104 1.451192 2.480244 0.000000 3.111149 3.823044 2.541736 4.376277 4.807675 3.860801 4.456715 1.419989 2.467610 5.646404 6.231641 6.891174 0.000000 5.000407 4.301806 3.754259 3.837130 5.706445 2.566242 6.035092 2.450349 1.410313 7.436308 6.924579 8.387678 2.819128 0.000000 4.190364 3.841488 4.664210 4.815710 2.439633 6.146274 2.815360 6.107616 6.731653 2.512522 1.391777 1.445826 7.108884 8.137305 0.000000 3.129876 4.837063 4.485004 6.336866 3.848559 7.140346 2.532589 5.678811 6.916619 1.431105 4.343408 2.486615 5.947085 8.121714 3.811513 0.000000 4.517448 4.976758 3.821193 5.216721 6.100683 4.374476 5.852680 2.459436 2.848186 7.057388 7.504789 8.293196 1.411342 2.447509 8.456314 7.326540 0.000000 5.302109 5.171147 4.294958 5.001289 6.479631 3.870768 6.525754 2.838583 2.462824 7.847438 7.805698 8.960071 2.445007 1.416494 8.911393 8.309758 1.413573 0.000000 5.021026 5.697807 6.032833 6.960190 4.288909 8.138357 3.757210 7.456961 8.407078 2.476287 3.784993 1.430648 8.115330 9.768527 2.506575 2.832319 9.526226 10.277187 0.000000 4.525289 6.108803 5.864573 7.584272 4.978981 8.466010 3.797857 7.078188 8.304808 2.461303 5.171716 2.857097 7.321097 9.520394 4.302915 1.399897 8.687845 9.700008 2.449011 0.000000 5.316572 6.473907 6.528514 7.856649 5.159048 8.910090 4.280448 7.867640 8.972842 2.850975 4.947419 2.467489 8.306166 10.272361 3.791202 2.451806 9.705289 10.609197 1.400082 1.427994 0.000000 4.196664 2.158419 3.053910 1.110632 3.197938 2.195714 4.283847 3.373739 2.958943 5.573519 3.828024 5.922270 4.641576 4.035333 5.165775 6.763393 5.395292 5.145839 7.324058 7.989333 8.236526 0.000000 4.433127 2.172635 3.403809 1.106115 2.943489 2.187790 4.248225 3.994207 3.515209 5.445425 3.261949 5.583213 5.409186 4.703771 4.641934 6.747203 6.244397 5.953431 6.968527 7.899461 7.997475 1.776968 0.000000 5.263771 3.461227 3.877434 2.197384 4.806981 1.105478 5.731610 3.449626 2.171058 7.129489 5.599495 7.654277 4.627406 2.688430 6.967936 8.200158 4.886989 4.096892 9.081838 9.516856 9.913872 2.475019 2.576279 0.000000 4.370664 2.833749 3.143881 2.169774 4.044107 1.111102 4.815872 2.999189 2.147231 6.153145 4.923488 6.733571 4.259016 3.081378 6.185787 7.163467 4.792186 4.319855 8.123022 8.455943 8.884011 3.084691 2.427459 1.778871 0.000000 1.017123 3.259981 2.157639 4.629296 3.266817 4.926565 2.153536 2.893120 4.267062 2.911305 4.560319 4.311451 2.967350 5.300311 4.949553 2.997896 4.341133 5.341902 5.358650 4.371599 5.391757 5.090163 5.397496 5.984107 5.058532 0.000000 4.481806 2.977582 4.267746 3.289233 2.198316 4.727738 3.469011 5.505174 5.678519 4.008742 1.095571 3.474097 6.768938 7.039425 2.165085 5.438910 7.945928 8.065184 4.669957 6.238877 5.918292 3.586005 2.805996 5.329574 4.847487 5.460022 0.000000 2.843692 4.178915 2.800425 5.021591 4.880789 4.743814 4.220163 2.188440 3.465439 5.213915 6.299948 6.559263 1.097345 3.916139 6.990096 5.280582 2.169147 3.433953 7.668811 6.605357 7.696817 5.278676 6.034465 5.591866 5.092524 2.381499 6.983128 0.000000 5.940065 4.934101 4.623927 4.162662 6.369849 2.768347 6.869834 3.444021 2.167716 8.291230 7.472849 9.143098 3.916060 1.096938 8.756072 9.066165 3.439777 2.178773 10.548954 10.458721 11.139192 4.308931 4.866575 2.454353 3.231975 6.317393 7.440283 5.013042 0.000000 5.285926 4.779515 5.708228 5.576473 3.439637 6.959204 3.911470 7.136533 7.671770 3.490439 2.161377 2.186580 8.177744 9.076424 1.096411 4.671274 9.510947 9.913634 2.714683 4.916260 4.110767 5.870590 5.239312 7.699927 6.977489 6.041062 2.499237 8.079737 9.632037 0.000000 2.870974 4.937254 4.275337 6.441503 4.227964 7.046416 2.799356 5.262893 6.598689 2.196504 5.007481 3.484916 5.294434 7.689520 4.703951 1.097417 6.619809 7.709920 3.929621 2.159260 3.442055 6.873206 6.993632 8.121234 7.085573 2.395380 6.089271 4.509822 8.691866 5.641213 0.000000 5.199878 5.948286 4.713287 6.279757 6.980526 5.469823 6.575127 3.450291 3.943722 7.671756 8.400583 8.979645 2.176343 3.442349 9.268435 7.761849 1.095537 2.180393 10.138521 9.072207 10.187090 6.422831 7.318267 5.964521 5.860837 4.838689 8.907199 2.493240 4.346962 10.340809 6.946380 0.000000 6.383011 6.236094 5.390105 5.959661 7.563416 4.746361 7.619080 3.934043 3.451186 8.933073 8.874779 10.054722 3.439108 2.182271 9.997978 9.359021 2.180730 1.095474 11.368372 10.742845 11.680621 6.047790 6.873137 4.790244 5.166005 6.375657 9.095673 4.338584 2.508331 10.992828 8.719931 2.514704 0.000000 5.956721 6.346243 6.855571 7.479895 4.907459 8.742520 4.626323 8.303551 9.155226 3.466964 4.107245 2.179773 9.053425 10.541629 2.719188 3.929068 10.459495 11.138908 1.096750 3.445743 2.168737 7.809848 7.350553 9.626615 8.715443 6.376414 4.805968 8.665296 11.262065 2.465219 5.026365 11.115825 12.233573 0.000000 5.215484 7.002986 6.603433 8.500180 5.961802 9.290882 4.694105 7.705756 9.001301 3.453838 6.244828 3.952615 7.772449 10.144514 5.398439 2.166854 9.085508 10.192915 3.437704 1.095552 2.188978 8.903793 8.876057 10.358314 9.272656 4.870807 7.319452 6.951486 11.125583 5.992866 2.483452 9.351784 11.199530 4.346246 0.000000 6.396518 7.558415 7.621987 8.925032 6.225380 9.995307 5.375765 8.953036 10.067174 3.946321 5.915840 3.459438 9.355293 11.363129 4.673933 3.439575 10.747290 11.679624 2.169273 2.189007 1.095382 9.291824 9.029046 10.994370 9.952381 6.423841 6.834193 8.707209 12.233496 4.806784 4.338483 11.192480 12.746059 2.502156 2.515165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8249773 0.1709826 0.1426047</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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10707 LenP2D= 34870.</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= 240 RedAO= T EigKep= 2.98D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36.</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">-824.501933148751</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.595953300745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094020151994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.732822372975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136869072230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.224820523410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.508001849565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.741418394168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516597870758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800327683858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058909289690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800661765180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000334081322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800715619187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053854007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800723353076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007733889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669508256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053844820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669410772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669773329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000362557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669900931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669913955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669914509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669914533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.800669914514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-824.800669915</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.212600577440e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.869441789730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.746335881772e+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">Keep J ints in memory in canonical form, NReq=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-3.59244692e-01 2.47650241e-01 -7.14255998e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079229 -0.022176479 0.002997763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003147595 0.009452041 -0.003820954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000708753 -0.002124699 -0.002837666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002879382 -0.011678281 0.005328822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516482 0.008368559 -0.000187873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000387822 -0.010323485 -0.006040015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005392010 0.002763191 0.000357923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012496652 -0.005434036 0.000843928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004723055 -0.004946238 0.001876320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020118092 0.005845384 -0.000444570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018104845 -0.005536719 0.000478908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008032457 -0.015993987 0.000985092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382492 0.006745444 -0.000199905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232121 -0.002663644 0.000247973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019690904 0.006356411 -0.000588256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008532784 -0.000094568 0.000071962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113611 0.011193270 0.001206378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012945688 0.002229678 -0.000404875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002455905 -0.010581072 0.000704141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008563660 0.008451170 -0.000554798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010809026 0.009007369 -0.000633277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001288269 -0.000802120 -0.000648574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000822267 0.000370017 0.000614980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447853 0.001978108 -0.001061927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001574531 -0.000355448 0.001241418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098710 0.015341636 -0.001587060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396141 -0.005620467 0.000435474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194563 0.005089992 0.001646763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002606083 -0.004621545 -0.000803472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657407 -0.003939002 0.000194766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534078 0.005955806 -0.000329073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001772711 0.004708911 0.000846907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004702943 0.001417751 0.000209165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003079973 -0.003782424 0.000227188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949761 0.004931289 -0.000314732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665310 0.000468188 -0.000058846</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022176479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006295573</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806760931241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777293734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016362493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806776932266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000361469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777379607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777391371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777393366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777393526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777393596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806777393533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-824.806777394</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.204900911496e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.846957892834e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.735531022333e+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">Keep J ints in memory in canonical form, NReq=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-14.045212 -9.936902 -9.934646 -9.920452 -9.917520 -9.915104 -9.911730 -9.908894 -9.907068 -9.906758 -9.904972 -9.904931 -9.903595 -9.903078 -9.902959 -9.902255 -9.902154 -9.901986 -9.901718 -9.898449 -9.896606 -0.900716 -0.789697 -0.782688 -0.747983 -0.732604 -0.700893 -0.694553 -0.683505 -0.662561 -0.653001 -0.637304 -0.583566 -0.570777 -0.561424 -0.547227 -0.531299 -0.527407 -0.497205 -0.481254 -0.470302 -0.444870 -0.436179 -0.423391 -0.416251 -0.409458 -0.403337 -0.391319 -0.382740 -0.377587 -0.374688 -0.369221 -0.366369 -0.353331 -0.345066 -0.337579 -0.332153 -0.329039 -0.321330 -0.307385 -0.299657 -0.297130 -0.288024 -0.284607 -0.279676 -0.254126 -0.231135 -0.227289 -0.220166 -0.182421 -0.168680 -0.064348 -0.057876 -0.036887 -0.022405 0.005926 0.033307 0.040089 0.069412 0.091890 0.097021 0.101903 0.111009 0.112165 0.121812 0.126005 0.127899 0.133653 0.137566 0.142601 0.144618 0.155492 0.160010 0.169375 0.177111 0.178884 0.186206 0.191812 0.193526 0.203059 0.207528 0.213230 0.221861 0.227694 0.234890 0.237016 0.243330 0.245557 0.257611 0.263995 0.267215 0.270533 0.277073 0.281127 0.296037 0.299720 0.303759 0.306407 0.313369 0.323518 0.327635 0.334744 0.337172 0.340501 0.351215 0.357025 0.360347 0.365361 0.366198 0.370221 0.370928 0.376247 0.376604 0.382744 0.385641 0.392257 0.397713 0.400414 0.406360 0.407171 0.410009 0.420472 0.425823 0.431675 0.438880 0.444783 0.447958 0.451954 0.464136 0.468537 0.485889 0.493347 0.506170 0.514797 0.523729 0.536492 0.549057 0.557226 0.571545 0.574996 0.578520 0.585941 0.594255 0.599342 0.618933 0.625552 0.632466 0.633635 0.652346 0.660198 0.670525 0.679536 0.700665 0.718451 0.736478 0.764705 0.766310 0.780436 0.804890 0.839559 0.847219 0.863809 0.882880 0.899035 0.919750 0.932848 0.940359 0.956575 0.964373 0.975092 0.981461 0.992675 1.001652 1.010254 1.019156 1.020511 1.079450 1.089862 1.100468 1.135587 1.140235 1.150785 1.164316 1.177960 1.199225 1.213384 1.219971 1.231984 1.240792 1.246994 1.269142 1.313956 1.319601 1.327192 1.425174 1.436918 1.464213 1.470880 1.527234 22.269356 22.426611 22.489178 22.516281 22.576551 22.582623 22.589368 22.596250 22.614663 22.659637 22.670164 22.685522 22.694565 22.702949 22.722396 22.759910 22.776984 22.788431 22.797576 22.847469 31.528408</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">22.044864 15.952409 15.952646 15.952932 15.952993 15.954253 15.953873 15.954527 15.954460 15.955833 15.955933 15.955946 15.954503 15.957597 15.956839 15.952463 15.954251 15.954208 15.955986 15.952680 15.954544 1.809568 1.476416 1.514589 1.542575 1.493263 1.586488 1.610865 1.628954 1.607382 1.612015 1.710387 1.438558 1.515470 1.563397 1.387229 1.512725 1.573891 1.351363 1.396258 1.388581 1.252975 1.211542 1.349833 1.343554 1.112477 1.372463 1.339098 1.248460 1.119936 1.303539 1.375621 1.379816 1.325313 1.299836 1.115285 1.045476 1.375903 1.356877 1.105565 1.489565 1.418500 1.491428 1.494498 1.085256 1.122047 1.220810 1.202749 1.178604 1.335754 1.318554 1.468618 1.404561 1.392774 1.497218 1.482998 1.658532 1.348538 1.609285 1.175734 1.163149 1.205230 1.326339 1.430324 1.352885 1.194631 1.170501 1.141544 1.197812 1.204066 1.696089 1.288827 1.243847 1.489303 1.282651 1.406860 1.403033 1.198646 1.464753 1.427921 1.220452 1.188254 1.250421 1.456109 1.262265 1.467075 1.152659 1.571491 1.239284 1.267437 1.315999 1.385157 1.618306 1.528772 1.626779 1.441722 1.499410 1.435362 1.640935 1.505672 1.595858 1.649827 1.877836 1.907352 1.920392 1.454165 1.582760 1.658069 1.460271 1.571729 1.576098 1.989374 1.919589 1.923700 1.486492 1.735716 1.610303 2.180649 1.615861 1.932346 1.967212 1.909646 2.241892 1.868774 2.285110 1.880723 1.598533 2.175813 2.291413 1.787561 2.102937 1.854769 1.654710 1.929995 2.097032 2.045720 1.637563 2.330272 2.524750 2.111038 2.269661 2.451778 2.267784 2.022826 2.349783 1.859913 2.993921 2.517431 2.415841 2.749349 2.598579 2.371513 3.229541 2.862075 2.301883 2.117583 2.278825 2.308181 2.284970 2.261694 2.829887 2.666950 2.679061 2.760987 2.772704 2.833637 2.787632 2.898190 2.799371 2.952609 2.997086 2.919115 2.912535 2.895801 2.832184 2.882470 2.721161 2.757069 2.818006 2.676021 2.718032 2.649859 2.725918 2.806943 2.887112 2.621974 2.966424 2.928168 3.002092 2.826077 2.810387 2.870044 2.840493 3.209201 2.825097 2.791320 2.907198 2.880337 4.006559 57.411891 57.408648 57.408172 57.413574 57.400770 57.404091 57.405191 57.413442 57.410552 57.411202 57.401626 57.393637 57.401883 57.392287 57.398771 57.396952 57.396971 57.386410 57.381362 57.389719 80.071245</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.204900911496D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2086.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T15:58:51.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.462457 0.198529 0.029074 -0.545041 0.168817 -0.603294 -0.005606 0.255581 0.359196 0.316127 -0.455391 0.423403 -0.417697 -0.434566 -0.476156 -0.412426 -0.263680 -0.247571 -0.444489 -0.262273 -0.254359 0.228145 0.220658 0.224883 0.233084 0.312401 0.238627 0.219990 0.240890 0.235165 0.216722 0.230495 0.230199 0.243154 0.229991 0.229876</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="66">-9.91510 -9.91173 -9.90889 -9.90707 -9.90676 -9.90497 -9.90493 -9.90359 -9.90308 -9.90296 -9.90226 -9.90215 -9.90199 -9.90172 -9.89845 -9.89661 -0.90072 -0.78970 -0.78269 -0.74798 -0.73260 -0.70089 -0.69455 -0.68350 -0.66256 -0.65300 -0.63730 -0.58357 -0.57078 -0.56142 -0.54723 -0.53130 -0.52741 -0.49720 -0.48125 -0.47030 -0.44487 -0.43618 -0.42339 -0.41625 -0.40946 -0.40334 -0.39132 -0.38274 -0.37759 -0.37469 -0.36922 -0.36637 -0.35333 -0.34507 -0.33758 -0.33215 -0.32904 -0.32133 -0.30739 -0.29966 -0.29713 -0.28802 -0.28461 -0.27968 -0.25413 -0.23113 -0.22729 -0.22017 -0.18242 -0.16868</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.06435 -0.05788 -0.03689 -0.02241 0.00593 0.03331 0.04009 0.06941 0.09189 0.09702 0.10190 0.11101 0.11216 0.12181 0.12601 0.12790 0.13365 0.13757 0.14260 0.14462 0.15549 0.16001 0.16937 0.17711 0.17888 0.18621 0.19181 0.19353 0.20306 0.20753 0.21323 0.22186 0.22769 0.23489 0.23702 0.24333 0.24556 0.25761 0.26399 0.26722 0.27053 0.27707 0.28113 0.29604 0.29972 0.30376 0.30641 0.31337 0.32352 0.32764 0.33474 0.33717 0.34050 0.35121 0.35702 0.36035 0.36536 0.36620 0.37022 0.37093 0.37625 0.37660 0.38274 0.38564 0.39226 0.39771 0.40041 0.40636 0.40717 0.41001 0.42047 0.42582 0.43168 0.43888 0.44478 0.44796 0.45195 0.46414 0.46854 0.48589 0.49335 0.50617 0.51480 0.52373 0.53649 0.54906 0.55723 0.57154 0.57500 0.57852 0.58594 0.59426 0.59934 0.61893 0.62555 0.63247 0.63364 0.65235 0.66020 0.67053 0.67954 0.70066 0.71845 0.73648 0.76470 0.76631 0.78044 0.80489 0.83956 0.84722 0.86381 0.88288 0.89903 0.91975 0.93285 0.94036 0.95657 0.96437 0.97509 0.98146 0.99268 1.00165 1.01025 1.01916 1.02051 1.07945 1.08986 1.10047 1.13559 1.14023 1.15079 1.16432 1.17796 1.19923 1.21338 1.21997 1.23198 1.24079 1.24699 1.26914 1.31396 1.31960 1.32719 1.42517 1.43692 1.46421 1.47088 1.52723 22.26936 22.42661 22.48918 22.51628 22.57655 22.58262 22.58937 22.59625 22.61466 22.65964 22.67016 22.68552 22.69456 22.70295 22.72240 22.75991 22.77698 22.78843 22.79758 22.84747 31.52841</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-14.04521 -9.93690 -9.93465 -9.92045 -9.91752 -9.91510 -9.91173 -9.90889 -9.90707 -9.90676 -9.90497 -9.90493 -9.90359 -9.90308 -9.90296 -9.90226 -9.90215 -9.90199 -9.90172 -9.89845 -9.89661 -0.90072 -0.78970 -0.78269 -0.74798 -0.73260 -0.70089 -0.69455 -0.68350 -0.66256 -0.65300 -0.63730 -0.58357 -0.57078 -0.56142 -0.54723 -0.53130 -0.52741 -0.49720 -0.48125 -0.47030 -0.44487 -0.43618 -0.42339 -0.41625 -0.40946 -0.40334 -0.39132 -0.38274 -0.37759 -0.37469 -0.36922 -0.36637 -0.35333 -0.34507 -0.33758 -0.33215 -0.32904 -0.32133 -0.30739 -0.29966 -0.29713 -0.28802 -0.28461 -0.27968 -0.25413 -0.23113 -0.22729 -0.22017 -0.18242 -0.16868 -0.06435 -0.05788 -0.03689 -0.02241 0.00593 0.03331 0.04009 0.06941 0.09189 0.09702 0.10190 0.11101 0.11216 0.12181 0.12601 0.12790 0.13365 0.13757 0.14260 0.14462 0.15549 0.16001 0.16937 0.17711 0.17888 0.18621 0.19181 0.19353 0.20306 0.20753 0.21323 0.22186 0.22769 0.23489 0.23702 0.24333 0.24556 0.25761 0.26399 0.26722 0.27053 0.27707 0.28113 0.29604 0.29972 0.30376 0.30641 0.31337 0.32352 0.32764 0.33474 0.33717 0.34050 0.35121 0.35702 0.36035 0.36536 0.36620 0.37022 0.37093 0.37625 0.37660 0.38274 0.38564 0.39226 0.39771 0.40041 0.40636 0.40717 0.41001 0.42047 0.42582 0.43168 0.43888 0.44478 0.44796 0.45195 0.46414 0.46854 0.48589 0.49335 0.50617 0.51480 0.52373 0.53649 0.54906 0.55723 0.57154 0.57500 0.57852 0.58594 0.59426 0.59934 0.61893 0.62555 0.63247 0.63364 0.65235 0.66020 0.67053 0.67954 0.70066 0.71845 0.73648 0.76470 0.76631 0.78044 0.80489 0.83956 0.84722 0.86381 0.88288 0.89903 0.91975 0.93285 0.94036 0.95657 0.96437 0.97509 0.98146 0.99268 1.00165 1.01025 1.01916 1.02051 1.07945 1.08986 1.10047 1.13559 1.14023 1.15079 1.16432 1.17796 1.19923 1.21338 1.21997 1.23198 1.24079 1.24699 1.26914 1.31396 1.31960 1.32719 1.42517 1.43692 1.46421 1.47088 1.52723 22.26936 22.42661 22.48918 22.51628 22.57655 22.58262 22.58937 22.59625 22.61466 22.65964 22.67016 22.68552 22.69456 22.70295 22.72240 22.75991 22.77698 22.78843 22.79758 22.84747 31.52841</array>
                        <matrix cols="240"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.15911 0.83112 0.82175 0.74323 0.97153 0.99740 1.15481 0.14272 0.18896 0.45673 1.17427 0.81383 0.74102 0.41658 0.90119 0.89752 0.81990 -0.13162 -0.04576 0.22233 1.17428 0.81379 0.74989 0.39366 0.86743 0.88778 0.84893 -0.06701 0.06244 0.22778 1.17424 0.81421 0.71872 0.66383 0.86169 0.90144 0.91668 0.10437 0.17960 0.19883 1.17427 0.81381 0.74503 0.47902 0.91618 0.90416 0.81525 -0.10051 -0.14345 0.22783 1.17426 0.81418 0.72040 0.68047 0.89041 0.87353 0.90964 0.18640 0.14751 0.20598 1.17428 0.81376 0.75237 0.36230 0.87774 0.88665 0.83743 -0.06576 0.13722 0.21896 1.17431 0.81376 0.74961 0.47120 0.90443 0.92324 0.79349 -0.09806 -0.17700 0.19627 1.17439 0.81380 0.75396 0.42789 0.92209 0.89178 0.76440 -0.15932 -0.12424 0.18253 1.17429 0.81377 0.74728 0.47558 0.90629 0.92097 0.79787 -0.16848 -0.19557 0.21025 1.17436 0.81399 0.74692 0.57093 0.92048 0.93350 0.76319 0.10704 0.17212 0.25036 1.17435 0.81383 0.75327 0.46519 0.91707 0.91185 0.77616 -0.20894 -0.23725 0.20627 1.17435 0.81402 0.74809 0.54204 0.92584 0.91333 0.78095 0.13795 0.11224 0.25956 1.17438 0.81401 0.75003 0.56431 0.92635 0.92294 0.76814 0.11380 0.14461 0.25389 1.17435 0.81401 0.74767 0.55964 0.93186 0.90818 0.77886 0.19440 0.10837 0.26389 1.17435 0.81402 0.74886 0.53534 0.92902 0.91420 0.77695 0.14810 0.10440 0.26409 1.17441 0.81414 0.75310 0.53486 0.91250 0.93135 0.76238 -0.00852 0.13905 0.24277 1.17441 0.81415 0.75397 0.52716 0.93526 0.90659 0.76286 0.13641 -0.00807 0.24276 1.17438 0.81398 0.75187 0.56244 0.92015 0.93550 0.75599 0.10761 0.16665 0.25367 1.17441 0.81413 0.75325 0.53316 0.91459 0.93282 0.75703 -0.00686 0.13740 0.24684 1.17440 0.81415 0.75246 0.53199 0.93333 0.91233 0.76275 0.13865 -0.01741 0.25032 0.51035 0.26057 0.51264 0.26761 0.51393 0.26116 0.50880 0.26007 0.49438 0.19026 0.51606 0.24954 0.51828 0.26847 0.51655 0.24902 0.51594 0.25208 0.51860 0.27083 0.51639 0.25689 0.51605 0.25692 0.51652 0.24489 0.51655 0.25802 0.51622 0.25740</matrix>
                     </module>
                  </module>
               </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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.467355 0.190733 0.041027 -0.533619 0.168398 -0.602774 0.005057 0.248732 0.352715 0.317741 -0.452890 0.428189 -0.408390 -0.432455 -0.481245 -0.409329 -0.256027 -0.245509 -0.442246 -0.256767 -0.252957 0.229081 0.219745 0.224901 0.231129 0.315367 0.234391 0.213251 0.234424 0.231981 0.210566 0.226711 0.227030 0.238591 0.225426 0.226375</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.73475399e-01 2.55111781e-01 -7.73343149e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9493 0.6484 -0.1966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1663</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.7792 -103.8525 -130.2923</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9587 0.3471 0.0756</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8622 10.7888 -15.6510 1.9587 0.3471 0.0756</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.7138 15.0903 0.5405 1.6829 -2.9791 -0.3344 -3.4931 -4.1028 2.3943 -8.6957</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7251.0020 -1634.3910 -183.8085 -34.2152 3.7608 -36.2048 -1.6978 5.8027 -0.2869 -1475.1360 -1544.2797 -358.1753 11.0357 -14.2159 1.2887</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-824.8067774</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.541E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.825E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6148975,8.0212368,-11.6361344,1.4562649,0.2580926,0.0562345</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H15N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3734754 0.2551118 -0.0773343</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.00889484"
                        y3="0.91796006"
                        z3="-0.06597332">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008182 -0.000056590 0.000101448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000061497 0.000022750 -0.000057793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011703 -0.000016509 0.000027737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000583 0.000008806 0.000025970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000065836 0.000031858 0.000032051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000046448 -0.000031000 -0.000071152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035627 -0.000001165 -0.000122209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021308 -0.000006913 0.000036195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022557 0.000032590 0.000014738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017741 -0.000048552 0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017099 -0.000006367 0.000040735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023010 0.000033363 0.000005751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044142 0.000000203 -0.000025953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032487 0.000055017 -0.000003241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011528 0.000004468 0.000007640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000033566 0.000014097 0.000002102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027330 0.000007097 -0.000006398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017194 -0.000028415 -0.000002007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006379 0.000020908 0.000002244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000038967 -0.000006081 0.000008647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006286 -0.000023483 0.000009369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016639 0.000007076 -0.000044214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011516 -0.000009650 -0.000017799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013847 -0.000015880 0.000012513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019256 0.000006420 0.000030678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007751 0.000010858 -0.000035276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009327 -0.000000002 -0.000010292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014499 -0.000000212 0.000023403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000017552 -0.000018477 -0.000003953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008789 0.000010981 -0.000013080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007871 0.000005801 0.000015335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001273 0.000000608 0.000008925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004299 -0.000013719 -0.000007499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006961 -0.000005368 0.000001459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000013675 0.000004628 0.000009091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002565 0.000010855 0.000003669</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.71346851"
                        y3="-1.24874397"
                        z3="0.07398924"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1399872"
                        y3="0.08562563"
                        z3="-0.02098378"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.72635172"
                        y3="-2.36107179"
                        z3="0.20679989"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72622016"
                        y3="-1.23849841"
                        z3="0.0883014"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.04213597"
                        y3="-1.95511022"
                        z3="-0.5133061"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14323782"
                        y3="0.13017792"
                        z3="-0.00814739"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53826342"
                        y3="0.49951483"
                        z3="-0.00034467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.51150294"
                        y3="-0.53746158"
                        z3="-0.18809615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5184644"
                        y3="0.52650084"
                        z3="-0.03804732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72164836"
                        y3="-2.26788806"
                        z3="0.16942993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.49779306"
                        y3="-0.54135246"
                        z3="0.04296091"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96824207"
                        y3="1.83528466"
                        z3="0.21692267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.88111877"
                        y3="-0.20453861"
                        z3="-0.1401577"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0685608"
                        y3="-1.91814304"
                        z3="0.14601586"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.96812193"
                        y3="1.88152022"
                        z3="-0.13700713"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.34336017"
                        y3="2.15155802"
                        z3="0.24704589"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.30493422"
                        y3="1.13016301"
                        z3="0.07293211"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.88610143"
                        y3="-0.19667775"
                        z3="0.01944386"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.33502553"
                        y3="2.18299081"
                        z3="-0.15703793"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.30317922"
                        y3="1.13623842"
                        z3="-0.07858622"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.92992276"
                        y3="-2.56199359"
                        z3="1.27996925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.34557679"
                        y3="-3.30588097"
                        z3="-0.22428662"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.84413068"
                        y3="-2.68072269"
                        z3="-0.28445662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.86249987"
                        y3="-2.01132683"
                        z3="-1.60834913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.02909249"
                        y3="1.92842075"
                        z3="-0.18043474"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.42026456"
                        y3="-3.31821291"
                        z3="0.24855775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23262159"
                        y3="2.63170163"
                        z3="0.38647877"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.62830468"
                        y3="-0.99532833"
                        z3="-0.28029298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.84012696"
                        y3="-2.69478069"
                        z3="0.20632277"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.23878818"
                        y3="2.69932291"
                        z3="-0.19697328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.6633784"
                        y3="3.18558676"
                        z3="0.4160864"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.37368752"
                        y3="1.36847207"
                        z3="0.10516571"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.62797737"
                        y3="-1.00212882"
                        z3="0.08051448"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.66577367"
                        y3="3.2246604"
                        z3="-0.23296226"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.37079214"
                        y3="1.3807628"
                        z3="-0.09509454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269255</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H15N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.0089"
                        y3="0.91796"
                        z3="-0.06597"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.71347"
                        y3="-1.24874"
                        z3="0.07399"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.13999"
                        y3="0.08563"
                        z3="-0.02098"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.72635"
                        y3="-2.36107"
                        z3="0.2068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72622"
                        y3="-1.2385"
                        z3="0.0883"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.04214"
                        y3="-1.95511"
                        z3="-0.51331"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14324"
                        y3="0.13018"
                        z3="-0.00815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53826"
                        y3="0.49952"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.5115"
                        y3="-0.53746"
                        z3="-0.1881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.51846"
                        y3="0.5265"
                        z3="-0.03805"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72165"
                        y3="-2.26789"
                        z3="0.16943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.49779"
                        y3="-0.54135"
                        z3="0.04296"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96824"
                        y3="1.83529"
                        z3="0.21692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.88112"
                        y3="-0.20454"
                        z3="-0.14016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.06856"
                        y3="-1.91814"
                        z3="0.14602"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.96812"
                        y3="1.88152"
                        z3="-0.13701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.34336"
                        y3="2.15156"
                        z3="0.24705"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.30493"
                        y3="1.13016"
                        z3="0.07293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8861"
                        y3="-0.19668"
                        z3="0.01944"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.33503"
                        y3="2.18299"
                        z3="-0.15704"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.30318"
                        y3="1.13624"
                        z3="-0.07859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.92992"
                        y3="-2.56199"
                        z3="1.27997"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.34558"
                        y3="-3.30588"
                        z3="-0.22429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.84413"
                        y3="-2.68072"
                        z3="-0.28446"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8625"
                        y3="-2.01133"
                        z3="-1.60835"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.02909"
                        y3="1.92842"
                        z3="-0.18044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.42027"
                        y3="-3.31821"
                        z3="0.24856"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23262"
                        y3="2.6317"
                        z3="0.38648"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.62831"
                        y3="-0.99533"
                        z3="-0.28029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.84013"
                        y3="-2.69478"
                        z3="0.20632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.23879"
                        y3="2.69932"
                        z3="-0.19697"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.66338"
                        y3="3.18559"
                        z3="0.41609"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.37369"
                        y3="1.36847"
                        z3="0.10517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.62798"
                        y3="-1.00213"
                        z3="0.08051"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.66577"
                        y3="3.22466"
                        z3="-0.23296"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.37079"
                        y3="1.38076"
                        z3="-0.0951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C20H15N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</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/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-28234.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=000269255-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269255</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000125 0.000029 0.008212 0.001955</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">-4.371539e-07</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">1466.1299972731</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.008895"
                                 y3="0.91796"
                                 z3="-0.065973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.713469"
                                 y3="-1.248744"
                                 z3="0.073989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.139987"
                                 y3="0.085626"
                                 z3="-0.020984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.726352"
                                 y3="-2.361072"
                                 z3="0.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.72622"
                                 y3="-1.238498"
                                 z3="0.088301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.042136"
                                 y3="-1.95511"
                                 z3="-0.513306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.143238"
                                 y3="0.130178"
                                 z3="-0.008147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.538263"
                                 y3="0.499515"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.511503"
                                 y3="-0.537462"
                                 z3="-0.188096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.518464"
                                 y3="0.526501"
                                 z3="-0.038047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.721648"
                                 y3="-2.267888"
                                 z3="0.16943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.497793"
                                 y3="-0.541352"
                                 z3="0.042961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.968242"
                                 y3="1.835285"
                                 z3="0.216923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.881119"
                                 y3="-0.204539"
                                 z3="-0.140158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.068561"
                                 y3="-1.918143"
                                 z3="0.146016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.968122"
                                 y3="1.88152"
                                 z3="-0.137007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.34336"
                                 y3="2.151558"
                                 z3="0.247046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.304934"
                                 y3="1.130163"
                                 z3="0.072932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.886101"
                                 y3="-0.196678"
                                 z3="0.019444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.335026"
                                 y3="2.182991"
                                 z3="-0.157038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.303179"
                                 y3="1.136238"
                                 z3="-0.078586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.929923"
                                 y3="-2.561994"
                                 z3="1.279969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.345577"
                                 y3="-3.305881"
                                 z3="-0.224287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.844131"
                                 y3="-2.680723"
                                 z3="-0.284457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8625"
                                 y3="-2.011327"
                                 z3="-1.608349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.029092"
                                 y3="1.928421"
                                 z3="-0.180435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.420265"
                                 y3="-3.318213"
                                 z3="0.248558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.232622"
                                 y3="2.631702"
                                 z3="0.386479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.628305"
                                 y3="-0.995328"
                                 z3="-0.280293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.840127"
                                 y3="-2.694781"
                                 z3="0.206323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.238788"
                                 y3="2.699323"
                                 z3="-0.196973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.663378"
                                 y3="3.185587"
                                 z3="0.416086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.373688"
                                 y3="1.368472"
                                 z3="0.105166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.627977"
                                 y3="-1.002129"
                                 z3="0.080514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.665774"
                                 y3="3.22466"
                                 z3="-0.232962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.370792"
                                 y3="1.380763"
                                 z3="-0.095095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.282678 0.000000 1.405053 1.404094 0.000000 3.711619 1.510246 2.526270 0.000000 2.283529 1.439797 2.290846 2.699875 0.000000 4.201808 2.503309 2.832870 1.553913 3.882779 0.000000 1.396909 2.314202 2.283696 3.806189 1.434043 4.703293 0.000000 2.564587 2.528203 1.458392 2.980783 3.699378 2.557773 3.699989 0.000000 3.794922 2.898897 2.457693 2.582297 4.304201 1.528330 4.705820 1.434492 0.000000 2.557648 3.689097 3.684959 5.139698 2.518596 6.107744 1.431507 5.056940 6.124952 0.000000 3.633156 2.641507 3.710019 3.449461 1.434260 4.822613 2.473219 5.082734 5.523411 2.913172 0.000000 3.799779 4.270374 4.680405 5.534430 2.858266 6.714076 2.448978 6.125296 7.013104 1.451192 2.480244 0.000000 3.111149 3.823044 2.541736 4.376278 4.807675 3.860802 4.456716 1.419989 2.467610 5.646403 6.231641 6.891174 0.000000 5.000407 4.301805 3.754260 3.837130 5.706445 2.566242 6.035092 2.450350 1.410313 7.436308 6.924578 8.387678 2.819129 0.000000 4.190365 3.841488 4.664210 4.815711 2.439633 6.146274 2.815360 6.107616 6.731653 2.512523 1.391777 1.445826 7.108885 8.137306 0.000000 3.129876 4.837064 4.485003 6.336866 3.848558 7.140345 2.532589 5.678811 6.916619 1.431105 4.343407 2.486614 5.947085 8.121714 3.811513 0.000000 4.517447 4.976757 3.821193 5.216721 6.100682 4.374476 5.852680 2.459436 2.848186 7.057387 7.504788 8.293196 1.411342 2.447510 8.456314 7.326540 0.000000 5.302108 5.171146 4.294958 5.001289 6.479630 3.870767 6.525754 2.838583 2.462824 7.847438 7.805698 8.960070 2.445007 1.416494 8.911393 8.309757 1.413573 0.000000 5.021026 5.697807 6.032832 6.960190 4.288909 8.138357 3.757209 7.456960 8.407078 2.476287 3.784993 1.430648 8.115330 9.768527 2.506574 2.832318 9.526225 10.277187 0.000000 4.525290 6.108804 5.864573 7.584273 4.978982 8.466010 3.797857 7.078188 8.304809 2.461304 5.171716 2.857097 7.321098 9.520395 4.302915 1.399897 8.687845 9.700008 2.449011 0.000000 5.316572 6.473907 6.528514 7.856649 5.159048 8.910090 4.280447 7.867639 8.972841 2.850975 4.947419 2.467489 8.306166 10.272361 3.791201 2.451805 9.705289 10.609197 1.400082 1.427994 0.000000 4.196664 2.158419 3.053910 1.110632 3.197938 2.195714 4.283848 3.373740 2.958942 5.573519 3.828024 5.922270 4.641577 4.035333 5.165775 6.763393 5.395292 5.145839 7.324058 7.989334 8.236526 0.000000 4.433127 2.172635 3.403809 1.106115 2.943489 2.187790 4.248225 3.994207 3.515208 5.445425 3.261949 5.583214 5.409186 4.703771 4.641934 6.747203 6.244397 5.953430 6.968526 7.899461 7.997475 1.776968 0.000000 5.263771 3.461227 3.877435 2.197384 4.806981 1.105478 5.731611 3.449627 2.171058 7.129489 5.599495 7.654277 4.627407 2.688430 6.967937 8.200158 4.886989 4.096892 9.081838 9.516857 9.913872 2.475019 2.576279 0.000000 4.370664 2.833748 3.143881 2.169774 4.044106 1.111102 4.815872 2.999189 2.147231 6.153145 4.923488 6.733571 4.259017 3.081378 6.185787 7.163467 4.792186 4.319855 8.123022 8.455944 8.884011 3.084690 2.427458 1.778871 0.000000 1.017124 3.259982 2.157639 4.629297 3.266817 4.926566 2.153536 2.893120 4.267063 2.911305 4.560319 4.311450 2.967351 5.300312 4.949553 2.997896 4.341133 5.341902 5.358649 4.371599 5.391757 5.090164 5.397497 5.984108 5.058533 0.000000 4.481807 2.977582 4.267747 3.289234 2.198316 4.727738 3.469012 5.505174 5.678519 4.008742 1.095571 3.474097 6.768939 7.039425 2.165084 5.438910 7.945928 8.065184 4.669956 6.238877 5.918292 3.586006 2.805997 5.329574 4.847487 5.460022 0.000000 2.843692 4.178916 2.800425 5.021592 4.880789 4.743814 4.220164 2.188440 3.465440 5.213915 6.299948 6.559263 1.097345 3.916139 6.990097 5.280582 2.169146 3.433953 7.668811 6.605358 7.696817 5.278677 6.034466 5.591867 5.092524 2.381500 6.983129 0.000000 5.940065 4.934101 4.623927 4.162662 6.369849 2.768347 6.869834 3.444022 2.167716 8.291230 7.472849 9.143099 3.916060 1.096938 8.756072 9.066165 3.439776 2.178772 10.548953 10.458722 11.139192 4.308931 4.866575 2.454353 3.231975 6.317394 7.440283 5.013042 0.000000 5.285926 4.779516 5.708228 5.576473 3.439638 6.959204 3.911470 7.136533 7.671770 3.490439 2.161377 2.186581 8.177744 9.076425 1.096411 4.671274 9.510947 9.913634 2.714683 4.916260 4.110766 5.870590 5.239312 7.699928 6.977489 6.041062 2.499237 8.079737 9.632037 0.000000 2.870974 4.937254 4.275337 6.441503 4.227964 7.046416 2.799355 5.262892 6.598689 2.196504 5.007481 3.484916 5.294434 7.689520 4.703951 1.097418 6.619809 7.709919 3.929621 2.159261 3.442055 6.873206 6.993632 8.121235 7.085573 2.395380 6.089271 4.509822 8.691866 5.641214 0.000000 5.199877 5.948286 4.713287 6.279757 6.980526 5.469823 6.575126 3.450291 3.943722 7.671755 8.400582 8.979644 2.176343 3.442350 9.268435 7.761849 1.095537 2.180394 10.138520 9.072207 10.187089 6.422831 7.318267 5.964522 5.860837 4.838689 8.907199 2.493239 4.346962 10.340809 6.946380 0.000000 6.383012 6.236094 5.390105 5.959661 7.563417 4.746361 7.619081 3.934044 3.451187 8.933073 8.874779 10.054722 3.439108 2.182272 9.997978 9.359021 2.180730 1.095475 11.368372 10.742846 11.680622 6.047791 6.873137 4.790245 5.166006 6.375658 9.095674 4.338584 2.508331 10.992828 8.719931 2.514704 0.000000 5.956721 6.346243 6.855571 7.479895 4.907459 8.742520 4.626323 8.303550 9.155226 3.466964 4.107245 2.179773 9.053425 10.541629 2.719188 3.929068 10.459495 11.138908 1.096750 3.445743 2.168737 7.809848 7.350553 9.626615 8.715443 6.376413 4.805968 8.665296 11.262065 2.465219 5.026365 11.115825 12.233573 0.000000 5.215485 7.002986 6.603433 8.500180 5.961801 9.290882 4.694105 7.705756 9.001302 3.453838 6.244828 3.952614 7.772449 10.144515 5.398438 2.166854 9.085508 10.192915 3.437704 1.095551 2.188978 8.903794 8.876057 10.358315 9.272657 4.870807 7.319452 6.951487 11.125583 5.992866 2.483452 9.351784 11.199531 4.346245 0.000000 6.396518 7.558416 7.621986 8.925033 6.225380 9.995307 5.375764 8.953035 10.067174 3.946321 5.915840 3.459438 9.355293 11.363130 4.673932 3.439575 10.747290 11.679624 2.169273 2.189007 1.095382 9.291825 9.029046 10.994370 9.952381 6.423841 6.834193 8.707209 12.233496 4.806784 4.338483 11.192480 12.746059 2.502156 2.515164 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H15N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.035795"
                                 y3="-0.925793"
                                 z3="0.062545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.693973"
                                 y3="1.232178"
                                 z3="-0.083126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.104918"
                                 y3="-0.106823"
                                 z3="0.015262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.719737"
                                 y3="2.332272"
                                 z3="-0.218944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.745739"
                                 y3="1.238682"
                                 z3="-0.097244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.030804"
                                 y3="1.912866"
                                 z3="0.502061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.178673"
                                 y3="-0.124783"
                                 z3="0.002807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.49827"
                                 y3="-0.53704"
                                 z3="-0.004464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.483562"
                                 y3="0.489002"
                                 z3="0.180479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.558422"
                                 y3="-0.504965"
                                 z3="0.033897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.729109"
                                 y3="2.279395"
                                 z3="-0.18093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.525246"
                                 y3="0.57402"
                                 z3="-0.04977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.912613"
                                 y3="-1.878293"
                                 z3="-0.218312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.849196"
                                 y3="0.140009"
                                 z3="0.133246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.080005"
                                 y3="1.945441"
                                 z3="-0.156451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.023834"
                                 y3="-1.854388"
                                 z3="0.136428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.283946"
                                 y3="-2.210655"
                                 z3="-0.247774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.257389"
                                 y3="-1.200093"
                                 z3="-0.076426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.917475"
                                 y3="0.24562"
                                 z3="-0.025196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.394157"
                                 y3="-2.139847"
                                 z3="0.157402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.350051"
                                 y3="-1.082084"
                                 z3="0.076344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.92548"
                                 y3="2.52802"
                                 z3="-1.292655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.350068"
                                 y3="3.282572"
                                 z3="0.209732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.841172"
                                 y3="2.628482"
                                 z3="0.271234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.851997"
                                 y3="1.974016"
                                 z3="1.596975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.027364"
                                 y3="-1.93612"
                                 z3="0.179629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.415512"
                                 y3="3.325926"
                                 z3="-0.262821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.167733"
                                 y3="-2.666516"
                                 z3="-0.385714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.605573"
                                 y3="0.922393"
                                 z3="0.27124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.842472"
                                 y3="2.730863"
                                 z3="-0.218685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.304076"
                                 y3="-2.680481"
                                 z3="0.198433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.591861"
                                 y3="-3.24878"
                                 z3="-0.414165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.323287"
                                 y3="-1.45093"
                                 z3="-0.108165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.649918"
                                 y3="1.059505"
                                 z3="-0.088272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.737017"
                                 y3="-3.177388"
                                 z3="0.23607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.42044"
                                 y3="-1.3141"
                                 z3="0.093613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C20H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8249773 0.1709826 0.1426047</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= 12246 NPrTT= 63321 LenC2= 10707 LenP2D= 34870.</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= 240 RedAO= T EigKep= 2.98D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36.</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">-824.530234666180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.617661403916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087426737735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.739687843976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122026440060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.217964224398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.521723619578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.744708050404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.526743826006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806463692014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061755641610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806720835633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257143619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806763451110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042615477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806772377315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008926206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769531059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002846256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769377404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769794336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769936988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769950846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769951453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769951488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.806769951499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-824.806769951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.204901462102e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.846957990872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.735531077438e+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">Keep J ints in memory in canonical form, NReq=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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="9">Keep J ints in memory in canonical form, NReq=425207076.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D+03 2.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.55D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.10D+00 8.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.03D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.35D-08 2.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 7.78D-12 1.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.32D-15 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 111 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 253.59 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">426.439 1.124 240.466 1.156 -0.010 93.873</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">802.547 4.148 542.063 2.178 -2.081 151.018</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">PT3147.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T16:12:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.04521 -9.93690 -9.93465 -9.92045 -9.91752 -9.91510 -9.91173 -9.90889 -9.90707 -9.90676 -9.90497 -9.90493 -9.90359 -9.90308 -9.90296 -9.90225 -9.90215 -9.90199 -9.90172 -9.89845 -9.89660 -0.90072 -0.78970 -0.78269 -0.74798 -0.73260 -0.70089 -0.69455 -0.68350 -0.66256 -0.65300 -0.63730 -0.58357 -0.57078 -0.56142 -0.54723 -0.53130 -0.52741 -0.49720 -0.48125 -0.47030 -0.44487 -0.43618 -0.42339 -0.41625 -0.40946 -0.40334 -0.39132 -0.38274 -0.37759 -0.37469 -0.36922 -0.36637 -0.35333 -0.34507 -0.33758 -0.33215 -0.32904 -0.32133 -0.30738 -0.29966 -0.29713 -0.28802 -0.28461 -0.27967 -0.25413 -0.23113 -0.22729 -0.22017 -0.18242 -0.16868</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.06435 -0.05788 -0.03689 -0.02240 0.00593 0.03331 0.04009 0.06941 0.09189 0.09702 0.10190 0.11101 0.11217 0.12181 0.12601 0.12790 0.13365 0.13757 0.14260 0.14462 0.15549 0.16001 0.16937 0.17711 0.17888 0.18621 0.19181 0.19353 0.20306 0.20753 0.21323 0.22186 0.22770 0.23489 0.23702 0.24333 0.24556 0.25762 0.26400 0.26722 0.27054 0.27708 0.28113 0.29604 0.29972 0.30376 0.30641 0.31337 0.32352 0.32764 0.33475 0.33718 0.34050 0.35122 0.35703 0.36035 0.36537 0.36620 0.37022 0.37093 0.37625 0.37661 0.38275 0.38565 0.39226 0.39772 0.40042 0.40636 0.40718 0.41001 0.42048 0.42582 0.43168 0.43888 0.44478 0.44796 0.45196 0.46414 0.46854 0.48589 0.49335 0.50617 0.51480 0.52373 0.53649 0.54906 0.55723 0.57155 0.57499 0.57852 0.58594 0.59425 0.59934 0.61893 0.62555 0.63247 0.63364 0.65235 0.66020 0.67053 0.67954 0.70066 0.71845 0.73648 0.76470 0.76631 0.78043 0.80489 0.83955 0.84722 0.86381 0.88288 0.89903 0.91975 0.93285 0.94036 0.95658 0.96437 0.97509 0.98146 0.99268 1.00166 1.01025 1.01916 1.02051 1.07945 1.08986 1.10047 1.13559 1.14024 1.15079 1.16432 1.17797 1.19923 1.21339 1.21997 1.23199 1.24079 1.24699 1.26914 1.31396 1.31960 1.32719 1.42518 1.43692 1.46421 1.47088 1.52724 22.26936 22.42661 22.48918 22.51628 22.57655 22.58262 22.58937 22.59625 22.61466 22.65964 22.67016 22.68552 22.69457 22.70295 22.72240 22.75991 22.77698 22.78843 22.79758 22.84747 31.52841</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.467344 0.190714 0.041010 -0.533622 0.168391 -0.602741 0.005073 0.248735 0.352679 0.317742 -0.452907 0.428214 -0.408366 -0.432434 -0.481254 -0.409321 -0.256027 -0.245504 -0.442258 -0.256768 -0.252961 0.229083 0.219748 0.224901 0.231123 0.315368 0.234391 0.213244 0.234421 0.231980 0.210562 0.226711 0.227029 0.238591 0.225423 0.226374</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.151976 0.190714 0.041010 -0.084791 0.168391 -0.146717 0.005073 0.248735 0.352679 0.317742 -0.218516 0.428214 -0.195122 -0.198013 -0.249274 -0.198758 -0.029315 -0.018475 -0.203666 -0.031344 -0.026588</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.70440832e-01 -2.59219090e-01 7.79493642e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.26439099e+02 1.12363532e+00 2.40466251e+02 1.15600007e+00 -9.71281257e-03 9.38732352e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.2987 -2.8457 -0.0003 0.0001 0.0004 6.4330 47.8668 62.8779 100.2536</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">47.8364 62.8299 100.2473 115.0963 142.0727 185.0677 215.8670 251.3881 263.6751 272.3807 301.3695 345.3352 404.6262 419.9001 427.2527 456.6178 474.9318 498.3598 502.6332 526.1233 534.3711 551.9307 572.8885 590.2488 605.3143 652.0527 663.2282 692.1424 705.8676 719.9656 746.0664 753.5537 767.7183 770.0705 797.0247 800.9708 820.9325 865.1417 870.2483 873.2044 888.6023 938.6383 946.4208 961.7807 965.5572 979.6653 983.7748 987.7099 1026.9338 1027.9733 1041.1551 1050.6629 1080.8095 1122.3008 1147.6942 1165.3768 1173.7750 1174.3094 1178.4633 1201.6888 1208.8770 1221.3066 1235.5467 1270.5177 1280.5717 1304.6973 1309.7526 1336.1729 1368.4276 1375.1766 1386.1495 1403.8504 1416.4133 1433.6797 1438.6173 1448.1084 1461.4584 1464.9070 1479.3867 1504.1939 1537.6781 1551.7547 1569.5421 1585.8904 1605.5830 1617.4413 1635.2700 2951.9855 2959.5384 3031.3171 3041.7706 3109.4173 3112.0349 3120.2615 3121.1204 3123.4467 3138.9326 3139.8254 3148.5462 3161.0356 3161.2279 3612.7799</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.0181 4.0387 4.9383 4.1552 3.4005 3.2583 3.3009 4.7129 6.0508 3.1262 3.6055 4.1387 4.6244 3.0108 3.0867 3.8123 5.4167 3.6027 4.5517 1.5415 2.4013 4.4975 3.2764 4.5358 5.7399 6.2430 3.9641 3.9659 3.8622 2.3904 1.9507 1.6742 3.2282 2.2300 2.7972 4.7061 1.5949 1.4938 3.6483 1.7693 2.3677 1.4048 1.3611 4.1653 1.3678 1.3301 1.3628 3.1419 2.3391 2.3911 2.1280 2.5745 2.8318 1.8213 1.3117 1.2355 1.1234 1.0937 1.7229 2.2133 1.5234 1.8324 2.0080 1.7008 1.5093 1.5536 1.4433 1.7860 3.4144 3.5227 3.3198 7.5822 2.2702 2.3008 3.3164 1.1320 1.8833 1.3860 4.5778 3.9624 5.0111 7.2230 6.3251 6.7896 6.6037 6.7576 6.7457 1.0694 1.0630 1.0933 1.0953 1.0872 1.0870 1.0884 1.0877 1.0864 1.0926 1.0936 1.0975 1.1002 1.1003 1.0799</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0068 0.0094 0.0292 0.0324 0.0404 0.0658 0.0906 0.1755 0.2479 0.1367 0.1929 0.2908 0.4461 0.3128 0.3320 0.4683 0.7199 0.5272 0.6775 0.2514 0.4040 0.8072 0.6336 0.9310 1.2391 1.5639 1.0274 1.1194 1.1338 0.7300 0.6397 0.5601 1.1210 0.7791 1.0469 1.7789 0.6333 0.6587 1.6279 0.7948 1.1015 0.7292 0.7183 2.2701 0.7513 0.7521 0.7771 1.8059 1.4534 1.4887 1.3591 1.6744 1.9490 1.3516 1.0180 0.9886 0.9119 0.8886 1.4097 1.8831 1.3117 1.6104 1.8060 1.6176 1.4582 1.5581 1.4588 1.8787 3.7671 3.9250 3.7582 8.8041 2.6834 2.7863 4.0440 1.3986 2.3699 1.7524 5.9030 5.2823 6.9809 10.2474 9.1804 10.0610 10.0301 10.4160 10.6281 5.4908 5.4858 5.9190 5.9711 6.1930 6.2026 6.2435 6.2429 6.2444 6.3428 6.3521 6.4100 6.4772 6.4782 8.3043</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.4403 0.0756 0.1047 0.4017 0.2662 0.7172 0.2400 1.1499 0.4275 1.6850 7.9921 1.1592 0.7066 4.3041 3.5729 3.4339 5.4413 3.5284 3.7006 47.7037 23.9552 8.0293 11.5349 3.6765 2.1802 0.3017 6.5710 13.9832 0.2424 17.6290 5.2606 45.2799 33.6565 50.3717 0.1642 2.2067 64.7641 1.4903 3.3125 7.0916 3.9010 2.3523 2.6442 4.2934 1.5970 0.0273 0.7560 0.1107 1.8926 8.3110 9.6971 1.6788 10.5067 10.5832 0.9527 1.3598 0.3910 0.1763 2.0610 2.1372 2.9316 1.3385 9.5212 5.9782 2.2964 63.9905 8.8113 8.7971 5.7141 2.6123 35.0417 5.5968 0.6830 47.0296 22.6181 15.6683 2.3704 11.7709 8.1221 27.4617 5.1346 3.4109 0.5170 1.5478 9.7417 20.8025 15.9422 32.2082 37.9804 32.5196 40.6889 11.8618 19.1331 4.6962 0.9525 4.4805 25.4584 27.6019 34.1002 63.6692 22.8868 31.4063</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">0.00 0.01 0.21 0.00 0.01 0.14 0.00 0.01 0.18 0.01 0.00 0.05 0.00 0.00 0.12 -0.05 0.02 -0.06 0.00 0.01 0.15 0.00 0.00 0.09 -0.02 0.01 -0.06 0.00 0.00 0.07 0.00 0.00 0.02 0.00 -0.01 -0.06 0.03 -0.01 0.11 -0.01 0.01 -0.22 0.00 -0.01 -0.06 0.00 0.00 0.07 0.03 -0.01 -0.05 0.01 0.00 -0.22 0.00 -0.02 -0.19 0.00 -0.01 -0.06 0.00 -0.02 -0.20 0.10 0.00 0.03 -0.03 0.01 0.07 -0.04 0.01 -0.15 -0.15 0.05 -0.04 0.00 0.01 0.21 0.00 0.00 0.01 0.05 -0.02 0.23 -0.03 0.01 -0.34 0.00 -0.01 -0.15 0.00 0.01 0.17 0.05 -0.02 -0.04 0.02 0.00 -0.34 0.00 -0.02 -0.29 0.00 -0.01 -0.06 0.00 -0.03 -0.30 0.00 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.02 0.03 -0.02 -0.01 0.11 -0.01 -0.02 -0.04 0.04 -0.05 0.20 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.10 0.00 0.00 0.00 -0.01 -0.02 -0.14 0.00 0.00 -0.10 -0.02 0.02 -0.13 0.01 0.01 0.06 -0.01 -0.01 -0.19 0.01 0.01 0.15 -0.02 0.04 -0.19 -0.01 0.04 -0.09 0.00 0.01 -0.08 0.02 0.03 0.18 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                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-824.559727</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">121.621</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.669</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.917</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.905</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
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                        </list>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.671</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.411</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.306</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.053</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.171303e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.233766</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.688555</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000269255</scalar>
                  </module>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9416 -0.6589 0.1981</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1662</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0430 -0.3275 0.0051</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.858E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2888581</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3038843</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H15N1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3734291 0.2550838 -0.0773306</array>
                  <array dataType="xsd:double"
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                        id="a11"
                        x3="1.721648"
                        y3="-2.267888"
                        z3="0.16943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.497793"
                        y3="-0.541352"
                        z3="0.042961"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.968242"
                        y3="1.835285"
                        z3="0.216923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.881119"
                        y3="-0.204539"
                        z3="-0.140158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.068561"
                        y3="-1.918143"
                        z3="0.146016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.968122"
                        y3="1.88152"
                        z3="-0.137007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.34336"
                        y3="2.151558"
                        z3="0.247046"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.304934"
                        y3="1.130163"
                        z3="0.072932"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.886101"
                        y3="-0.196678"
                        z3="0.019444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.335026"
                        y3="2.182991"
                        z3="-0.157038"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.303179"
                        y3="1.136238"
                        z3="-0.078586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.929923"
                        y3="-2.561994"
                        z3="1.279969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.345577"
                        y3="-3.305881"
                        z3="-0.224287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.844131"
                        y3="-2.680723"
                        z3="-0.284457"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8625"
                        y3="-2.011327"
                        z3="-1.608349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.029092"
                        y3="1.928421"
                        z3="-0.180435"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.420265"
                        y3="-3.318213"
                        z3="0.248558"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.232622"
                        y3="2.631702"
                        z3="0.386479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.628305"
                        y3="-0.995328"
                        z3="-0.280293"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.840127"
                        y3="-2.694781"
                        z3="0.206323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.238788"
                        y3="2.699323"
                        z3="-0.196973"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.663378"
                        y3="3.185587"
                        z3="0.416086"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.373688"
                        y3="1.368472"
                        z3="0.105166"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.627977"
                        y3="-1.002129"
                        z3="0.080514"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.665774"
                        y3="3.22466"
                        z3="-0.232962"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.370792"
                        y3="1.380763"
                        z3="-0.095095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-9,11,21H,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,20,17,19,14,16,13,15,6,11,4,12,9,10,8,5,2,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36NC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s1s5;s3;s6s8;s7;s5;s10;s8;s9;s11s12;s10;s13;s14s17;s12;s16;s19s20;s4;s4;s6;s6;s1;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
