<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.98927"
                        y3="1.84245"
                        z3="-0.34941"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-6.68694"
                        y3="-0.96777"
                        z3="-0.4175"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.8218"
                        y3="-2.78392"
                        z3="-1.31476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.9287"
                        y3="1.05284"
                        z3="-1.19581"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64878"
                        y3="1.43074"
                        z3="-0.23964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.55417"
                        y3="-0.11861"
                        z3="-0.47342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16689"
                        y3="1.86228"
                        z3="0.8351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52764"
                        y3="1.56135"
                        z3="0.87017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04833"
                        y3="0.66961"
                        z3="-1.28021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.11812"
                        y3="0.7903"
                        z3="-0.16468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.64638"
                        y3="2.44993"
                        z3="0.83736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.29937"
                        y3="0.36292"
                        z3="-1.23185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.92469"
                        y3="-0.10725"
                        z3="-0.17829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77209"
                        y3="-1.22249"
                        z3="-0.1044"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.34984"
                        y3="2.03544"
                        z3="2.02562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53584"
                        y3="0.47717"
                        z3="-0.13383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.50809"
                        y3="-1.19533"
                        z3="0.47775"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3591"
                        y3="-2.30658"
                        z3="0.55311"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.72723"
                        y3="-2.2956"
                        z3="0.8446"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.11435"
                        y3="-0.69066"
                        z3="-0.51547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.53781"
                        y3="-0.8484"
                        z3="-0.46297"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.39775"
                        y3="-1.84493"
                        z3="-0.9621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70829"
                        y3="1.75832"
                        z3="-1.5692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.39329"
                        y3="0.69471"
                        z3="-2.11033"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.26517"
                        y3="2.43948"
                        z3="1.64881"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.64715"
                        y3="0.33597"
                        z3="-2.12755"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0502"
                        y3="3.3058"
                        z3="1.19871"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.63858"
                        y3="2.83993"
                        z3="0.55519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.78471"
                        y3="1.73357"
                        z3="1.66526"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.74226"
                        y3="-0.20968"
                        z3="-2.05141"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.54028"
                        y3="0.74438"
                        z3="-0.46064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.70423"
                        y3="-1.23803"
                        z3="-0.32705"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.75505"
                        y3="2.56636"
                        z3="2.78215"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1374"
                        y3="2.73162"
                        z3="1.70138"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.83923"
                        y3="1.19773"
                        z3="2.54469"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.18528"
                        y3="1.2817"
                        z3="0.2471"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.57353"
                        y3="-1.18523"
                        z3="0.70234"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.74801"
                        y3="-3.16317"
                        z3="0.83661"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.18271"
                        y3="-3.14266"
                        z3="1.35449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22339999999986</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/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/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-14992.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=000116833.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">000116833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 5 11 21 22 6 23 24 7 9 13 14 8 25 10 15 12 26 12 16 27 28 29 30 17 31 18 32 33 34 35 20 36 19 37 19 38 39 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4908 1.4066 1.4864 1.1562 1.1566 1.5117 1.1157 1.1186 1.4165 1.4222 1.402 1.4023 1.3941 1.0872 1.4192 1.4953 1.383 1.0899 1.4113 1.4522 1.1039 1.1028 1.1035 1.0935 1.3981 1.0881 1.3972 1.0909 1.0991 1.1 1.1003 1.358 1.1019 1.3982 1.0889 1.3989 1.0898 1.0886 1.4331 1.4301</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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 5 1 1 1 6 6 23 1 1 7 4 4 13 5 5 8 7 7 10 5 5 12 8 8 12 1 1 1 27 27 28 9 9 10 6 6 17 6 6 18 8 8 8 33 33 34 10 10 20 13 13 19 14 14 19 17 17 18 16 16 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 11 11 6 23 24 23 24 24 7 9 9 13 14 14 8 25 25 10 15 15 12 26 26 12 16 16 27 28 29 28 29 29 10 30 30 17 31 31 18 32 32 33 34 35 34 35 35 20 36 36 19 37 37 19 38 38 18 39 39 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">119.3294 113.0297 118.5968 113.5693 107.1818 109.3979 111.1494 109.9143 105.2642 121.2513 120.1266 118.3626 119.9183 120.332 119.7482 121.0223 120.0509 118.9267 120.3353 119.191 120.4604 120.2995 120.0457 119.65 118.328 120.5203 121.1388 109.8461 109.7552 112.8999 107.1864 108.9918 107.9837 121.6416 118.987 119.3621 120.0257 120.3166 119.6574 120.0212 120.2272 119.7514 112.7977 111.5036 111.5748 106.5364 106.4848 107.6044 126.5373 115.1695 118.292 120.1664 119.8584 119.9752 120.19 119.7837 120.0261 119.8481 120.1039 120.048 120.4966 124.6374 114.853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">2 3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">21 22 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">34 1 34 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5893</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2601</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1143</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4674</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">5 5 5 11 11 11 4 4 11 11 4 4 4 5 5 5 1 1 23 23 24 24 1 1 9 9 1 1 7 7 4 4 14 14 4 4 13 13 5 5 25 25 7 7 15 15 7 7 7 10 10 10 5 5 26 26 8 8 16 16 8 8 12 12 6 6 31 31 6 6 32 32 10 10 36 36 13 13 37 37 14 14 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">6 23 24 6 23 24 7 9 7 9 27 28 29 27 28 29 13 14 13 14 13 14 8 25 8 25 12 26 12 26 17 31 17 31 18 32 18 32 10 15 10 15 12 16 12 16 33 34 35 33 34 35 10 30 10 30 9 30 9 30 20 36 20 36 19 37 19 37 19 38 19 38 21 22 21 22 18 39 18 39 17 39 17 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-85.2861 151.5581 37.9157 61.371 -61.7848 -175.4272 160.1097 -25.838 15.2881 -170.6596 158.2565 40.6493 -79.8699 -54.8209 -172.4281 67.0526 -111.6254 68.8185 9.3276 -170.2285 125.4562 -54.0999 173.5702 -6.2941 -0.5841 179.5516 -174.3173 4.8803 -0.095 179.1026 -179.3569 0.4233 0.2019 179.9821 179.4645 -0.6588 -0.0924 179.7844 1.2146 179.8964 -178.9196 -0.2378 -1.141 -179.8516 -179.8059 1.4835 -2.2531 117.5776 -122.0678 176.427 -63.7423 56.6122 0.1411 179.0198 -179.0597 -0.181 0.4702 -178.4044 179.1725 0.2979 -142.2195 37.3808 39.1066 -141.2932 -0.1744 179.7736 -179.9561 -0.0081 -0.0451 -179.8962 -179.9224 0.2265 -178.3654 3.0135 2.0455 -176.5756 0.0366 179.9402 -179.9113 -0.0077 0.0732 -179.8304 179.924 0.0204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 11876 LenP2D= 37831.</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= 254 RedAO= T EigKep= 3.90D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 20 out of a maximum of 201</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="111">0.00091 0.00207 0.00522 0.00663 0.00754 0.00844 0.01487 0.01518 0.01662 0.01748 0.01823 0.01946 0.01984 0.02002 0.02045 0.02073 0.02089 0.02099 0.02106 0.02109 0.02112 0.02115 0.02118 0.02137 0.02187 0.02301 0.02543 0.03066 0.04849 0.06387 0.06617 0.07036 0.07102 0.07217 0.07328 0.07780 0.08189 0.09212 0.10504 0.13634 0.15623 0.15804 0.15873 0.15995 0.15997 0.16000 0.16002 0.16003 0.16008 0.16030 0.16062 0.16072 0.16106 0.16174 0.16221 0.21986 0.21997 0.22274 0.22437 0.23268 0.23547 0.23808 0.24389 0.24708 0.24780 0.25155 0.25284 0.25768 0.28954 0.31541 0.31694 0.32099 0.32979 0.33155 0.33275 0.33408 0.33463 0.33508 0.33613 0.33673 0.33766 0.33913 0.34044 0.34758 0.34809 0.34849 0.34951 0.34992 0.35020 0.35259 0.36284 0.39873 0.40291 0.40770 0.40875 0.41662 0.41741 0.42043 0.43139 0.45109 0.45322 0.45772 0.45837 0.46473 0.46796 0.49436 0.52975 0.58500 0.66908 1.16813 1.30216</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33544711D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00264268 0.00000426 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000373 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.79028 2.62715 2.78308 2.26412 2.26509 2.89348 2.09375 2.08610 2.71031 2.71420 2.67767 2.67837 2.65223 2.06644 2.73388 2.87478 2.63368 2.06634 2.70986 2.73061 2.09542 2.08142 2.08788 2.06465 2.67085 2.07447 2.66975 2.07098 2.08324 2.08997 2.09023 2.64360 2.07234 2.67162 2.07053 2.67294 2.07058 2.07023 2.71955 2.71181 2.14519 2.02629 2.11077 1.99834 1.88966 1.89831 1.90332 1.92355 1.84410 2.10599 2.13144 2.04571 2.09106 2.11340 2.07838 2.13948 2.08399 2.05952 2.09117 2.06645 2.12554 2.10472 2.11005 2.06792 2.04697 2.07836 2.15784 1.95549 1.89955 1.94029 1.89437 1.89498 1.87702 2.13828 2.05693 2.08788 2.10499 2.08924 2.08895 2.10092 2.08896 2.09328 1.93276 1.95364 1.95197 1.87463 1.87375 1.87311 2.29667 2.01346 1.97306 2.09497 2.09277 2.09543 2.09908 2.09039 2.09371 2.08798 2.09746 2.09773 2.07722 2.19200 2.01396 3.13399 3.16613 3.14016 3.14147 -1.83493 2.32100 0.32516 1.35270 -0.77455 -2.77039 -2.95409 0.19806 0.13929 -2.99174 1.81646 -0.27856 -2.34283 -1.28007 2.90809 0.84382 -2.52456 0.64553 -0.40478 2.76530 1.61209 -1.50101 -3.13872 0.02477 -0.00718 -3.12688 3.14114 0.03378 0.00976 -3.09760 -3.10299 0.03659 0.01068 -3.13292 3.10569 -0.04336 -0.00761 3.12652 -0.00035 -3.13413 3.11965 -0.01414 0.00531 3.14128 3.13883 -0.00839 -0.00029 2.09106 -2.08942 -3.13391 -1.04256 1.06015 -0.00502 -3.13148 3.10315 -0.02330 -0.00268 3.12351 -3.13837 -0.01218 3.13254 -0.00826 -0.01505 3.12733 -0.00622 3.14141 3.13738 0.00183 0.00009 -3.13928 -3.13402 0.00980 3.13985 -0.00232 -0.00252 3.13849 -0.00142 -3.13895 3.13412 -0.00341 0.00446 -3.14119 -3.13936 -0.00183</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00004 0.00007 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00005 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00005 -0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00001 -0.00001 -0.00009 -0.00004 -0.00001 -0.00001 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00006 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 -0.00001 -0.00009 -0.00004 0.00006 0.00005 -0.00010 -0.00009 0.00001 0.00002 0.00003 -0.00006 0.00010 -0.00008 0.00007 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00007 0.00009 -0.00004 0.00004 0.00003 -0.00010 -0.00003 0.00010 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00009 0.00002 -0.00002 0.00000 0.00015 -0.00007 -0.00008 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00015 0.00001 0.00014 -0.00019 0.00018 0.00012 -0.00001 0.00028 0.00029 0.00015 0.00019 0.00020 0.00007 -0.00095 -0.00063 -0.00086 -0.00054 0.00104 0.00116 0.00100 0.00095 0.00108 0.00091 -0.00049 -0.00049 -0.00051 -0.00051 -0.00040 -0.00040 -0.00009 -0.00051 -0.00039 -0.00081 0.00010 0.00006 0.00041 0.00037 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00005 0.00002 0.00005 0.00004 0.00007 0.00045 0.00047 0.00030 0.00031 0.00027 0.00028 -0.00180 -0.00183 -0.00184 -0.00177 -0.00180 -0.00181 -0.00008 -0.00005 -0.00004 -0.00001 -0.00028 -0.00031 -0.00029 -0.00032 0.00016 0.00024 0.00018 0.00025 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00003 -0.00006 -0.00005 -0.00014 0.00001 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00007 0.00015 0.00008 0.00002 0.00002 0.00006 0.00001 -0.00001 0.00005 -0.00006 0.00003 0.00001 0.00007 -0.00006 -0.00005 0.00003 0.00006 0.00000 -0.00002 0.00010 0.00004 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00005 -0.00005 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00007 0.00004 0.00006 0.00018 -0.00007 0.00000 -0.00001 0.00001 -0.00013 0.00022 -0.00016 -0.00005 -0.00009 0.00010 -0.00002 0.00004 0.00012 -0.00016 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00002 -0.00006 -0.00010 -0.00007 0.00011 0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00005 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00023 0.00024 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00053 -0.00054 -0.00036 -0.00018 0.00182 0.00176 0.00196 0.00103 0.00097 0.00117 0.00031 -0.00054 0.00114 0.00029 0.00199 0.00207 0.00202 0.00122 0.00130 0.00125 -0.00208 -0.00188 -0.00206 -0.00185 -0.00221 -0.00201 -0.00099 -0.00093 -0.00017 -0.00011 0.00089 0.00089 0.00007 0.00007 0.00014 0.00025 -0.00006 0.00005 -0.00016 -0.00008 0.00005 0.00013 0.00002 0.00030 -0.00003 0.00024 0.00023 0.00080 -0.00006 0.00052 -0.00343 -0.00359 -0.00360 -0.00315 -0.00331 -0.00332 0.00019 -0.00012 0.00019 -0.00012 -0.00034 -0.00002 -0.00094 -0.00063 0.00068 0.00073 0.00130 0.00134 0.00005 0.00001 -0.00007 -0.00011 -0.00002 0.00001 -0.00010 -0.00007 0.00002 0.00043 -0.00003 0.00039 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00005 0.00014 0.00006 0.00002 0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00002 -0.00008 0.00003 -0.00006 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00009 0.00001 -0.00004 0.00001 -0.00005 -0.00008 0.00000 0.00005 -0.00002 -0.00003 0.00006 -0.00009 0.00009 -0.00002 0.00004 -0.00001 -0.00007 -0.00001 -0.00001 -0.00011 0.00000 -0.00001 0.00009 -0.00004 0.00009 -0.00006 0.00001 0.00003 -0.00005 -0.00003 0.00014 -0.00009 -0.00004 -0.00010 0.00009 0.00001 0.00002 0.00011 -0.00013 -0.00002 -0.00001 0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00005 0.00003 -0.00015 -0.00003 0.00014 -0.00008 -0.00001 0.00013 -0.00004 0.00002 0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00033 0.00033 0.00002 -0.00002 -0.00001 0.00016 -0.00007 -0.00009 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00006 -0.00017 0.00004 0.00014 0.00033 -0.00036 -0.00024 -0.00018 0.00210 0.00205 0.00211 0.00123 0.00117 0.00123 -0.00063 -0.00118 0.00028 -0.00026 0.00302 0.00324 0.00301 0.00217 0.00238 0.00216 -0.00257 -0.00237 -0.00257 -0.00236 -0.00261 -0.00241 -0.00108 -0.00143 -0.00057 -0.00092 0.00100 0.00096 0.00047 0.00043 0.00013 0.00023 -0.00006 0.00003 -0.00014 -0.00003 0.00006 0.00017 0.00006 0.00036 0.00042 0.00072 0.00052 0.00111 0.00021 0.00080 -0.00523 -0.00542 -0.00543 -0.00492 -0.00511 -0.00513 0.00011 -0.00017 0.00015 -0.00013 -0.00062 -0.00033 -0.00124 -0.00095 0.00084 0.00097 0.00147 0.00160 0.00004 -0.00003 -0.00005 -0.00012 -0.00004 0.00000 -0.00015 -0.00011 0.00005 0.00037 -0.00007 0.00025 -0.00001 -0.00004 0.00005 0.00002 0.00001 0.00004 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.79023 2.62729 2.78314 2.26413 2.26511 2.89352 2.09376 2.08607 2.71030 2.71416 2.67768 2.67829 2.65226 2.06638 2.73382 2.87476 2.63368 2.06634 2.70984 2.73070 2.09542 2.08138 2.08789 2.06460 2.67077 2.07447 2.66980 2.07097 2.08321 2.09002 2.09015 2.64369 2.07231 2.67166 2.07052 2.67287 2.07057 2.07022 2.71945 2.71181 2.14518 2.02638 2.11073 1.99843 1.88960 1.89833 1.90335 1.92350 1.84407 2.10613 2.13135 2.04566 2.09096 2.11349 2.07839 2.13950 2.08411 2.05939 2.09115 2.06644 2.12556 2.10477 2.11001 2.06791 2.04699 2.07831 2.15787 1.95534 1.89952 1.94043 1.89429 1.89497 1.87715 2.13824 2.05695 2.08791 2.10498 2.08919 2.08901 2.10092 2.08896 2.09328 1.93277 1.95332 1.95230 1.87464 1.87373 1.87310 2.29682 2.01339 1.97297 2.09498 2.09281 2.09539 2.09907 2.09037 2.09375 2.08798 2.09740 2.09779 2.07705 2.19204 2.01410 3.13433 3.16577 3.13992 3.14129 -1.83283 2.32305 0.32727 1.35393 -0.77337 -2.76916 -2.95473 0.19688 0.13958 -2.99200 1.81949 -0.27533 -2.33982 -1.27790 2.91047 0.84598 -2.52713 0.64316 -0.40735 2.76294 1.60948 -1.50342 -3.13979 0.02333 -0.00774 -3.12780 -3.14104 0.03474 0.01024 -3.09717 -3.10286 0.03682 0.01062 -3.13289 3.10556 -0.04339 -0.00754 3.12670 -0.00028 -3.13377 3.12006 -0.01342 0.00583 -3.14079 3.13904 -0.00759 -0.00552 2.08564 -2.09485 -3.13884 -1.04767 1.05502 -0.00491 -3.13164 3.10331 -0.02343 -0.00330 3.12318 -3.13961 -0.01313 3.13339 -0.00729 -0.01358 3.12893 -0.00618 3.14139 3.13733 0.00171 0.00005 -3.13927 -3.13417 0.00969 3.13989 -0.00195 -0.00260 3.13874 -0.00143 -3.13899 3.13418 -0.00338 0.00448 -3.14115 -3.13939 -0.00183</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">0.000082 0.000018 0.009308 0.002642</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">-4.439750e-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 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 5 11 21 22 6 23 24 7 9 13 14 8 25 10 15 12 26 12 16 27 28 29 30 17 31 18 32 33 34 35 20 36 19 37 19 38 39 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4766 1.3902 1.4727 1.1981 1.1986 1.5312 1.108 1.1039 1.4342 1.4363 1.417 1.4173 1.4035 1.0935 1.4467 1.5213 1.3937 1.0935 1.434 1.445 1.1088 1.1014 1.1049 1.0926 1.4134 1.0978 1.4128 1.0959 1.1024 1.106 1.1061 1.3989 1.0966 1.4138 1.0957 1.4145 1.0957 1.0955 1.4391 1.435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 5 1 1 1 6 6 23 1 1 7 4 4 13 5 5 8 7 7 10 5 5 12 8 8 12 1 1 1 27 27 28 9 9 10 6 6 17 6 6 18 8 8 8 33 33 34 10 10 20 13 13 19 14 14 19 17 17 18 16 16 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 11 11 6 23 24 23 24 24 7 9 9 13 14 14 8 25 25 10 15 15 12 26 26 12 16 16 27 28 29 28 29 29 10 30 30 17 31 31 18 32 32 33 34 35 34 35 35 20 36 36 19 37 37 19 38 38 18 39 39 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">122.9103 116.0981 120.9381 114.4963 108.2696 108.7654 109.052 110.2112 105.6591 120.6642 122.1228 117.2105 119.8087 121.0891 119.0824 122.5832 119.4039 118.0015 119.8153 118.399 121.7842 120.5916 120.8972 118.483 117.2826 119.0815 123.635 112.0413 108.836 111.1706 108.5394 108.5744 107.5454 122.5145 117.8533 119.6266 120.6073 119.7048 119.6878 120.3737 119.6887 119.9363 110.739 111.9355 111.8396 107.4082 107.358 107.3214 131.5893 115.3627 113.0479 120.0327 119.9071 120.0593 120.2686 119.7706 119.9607 119.6326 120.1757 120.1913 119.0158 125.5926 115.3916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">21 22 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">34 1 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5645</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4058</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.918</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">5 5 5 11 11 11 4 4 11 11 4 4 4 5 5 5 1 1 23 23 24 24 1 1 9 9 1 1 7 7 4 4 14 14 4 4 13 13 5 5 25 25 7 7 15 15 7 7 7 10 10 10 5 5 26 26 8 8 16 16 8 8 12 12 6 6 31 31 6 6 32 32 10 10 36 36 13 13 37 37 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">6 23 24 6 23 24 7 9 7 9 27 28 29 27 28 29 13 14 13 14 13 14 8 25 8 25 12 26 12 26 17 31 17 31 18 32 18 32 10 15 10 15 12 16 12 16 33 34 35 33 34 35 10 30 10 30 9 30 9 30 20 36 20 36 19 37 19 37 19 38 19 38 21 22 21 22 18 39 18 39 17 39 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-105.1337 132.9838 18.6306 77.5042 -44.3783 -158.7316 -169.2571 11.3479 7.9809 -171.4141 104.0757 -15.9606 -134.2344 -73.3424 166.6213 48.3475 -144.6465 36.9861 -23.1923 158.4402 92.366 -86.0015 -179.8351 1.4191 -0.4112 -179.157 -180.0257 1.9354 0.5594 -177.4795 -177.7884 2.0966 0.6118 -179.5031 177.9432 -2.4843 -0.4359 179.1366 -0.0198 -179.5725 178.7427 -0.81 0.3044 -180.0179 179.8414 -0.4809 -0.0166 119.8089 -119.7147 -179.56 -59.7345 60.7419 -0.2879 -179.4204 177.7976 -1.3349 -0.1537 178.9639 -179.8154 -0.6978 179.4815 -0.4732 -0.8625 179.1827 -0.3563 179.9898 179.7586 0.1047 0.0054 -179.8673 -179.566 0.5613 179.8999 -0.1331 -0.1445 179.8224 -0.0813 -179.8486 179.5721 -0.1952 0.2556 -179.9771 -179.8719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.989271"
                                 y3="1.842445"
                                 z3="-0.34941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-6.686942"
                                 y3="-0.967771"
                                 z3="-0.417502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.821799"
                                 y3="-2.783917"
                                 z3="-1.314764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.928703"
                                 y3="1.052838"
                                 z3="-1.195806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.648777"
                                 y3="1.430736"
                                 z3="-0.239643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.554167"
                                 y3="-0.118612"
                                 z3="-0.473418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.166885"
                                 y3="1.862283"
                                 z3="0.835099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.527635"
                                 y3="1.561349"
                                 z3="0.870172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.04833"
                                 y3="0.669607"
                                 z3="-1.280205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.118118"
                                 y3="0.790301"
                                 z3="-0.164683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.646377"
                                 y3="2.449934"
                                 z3="0.837356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.299367"
                                 y3="0.362918"
                                 z3="-1.23185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.924687"
                                 y3="-0.107247"
                                 z3="-0.178288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.77209"
                                 y3="-1.222486"
                                 z3="-0.104396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.349836"
                                 y3="2.035436"
                                 z3="2.025623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.535837"
                                 y3="0.477169"
                                 z3="-0.133833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.508086"
                                 y3="-1.195326"
                                 z3="0.477748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.359098"
                                 y3="-2.306578"
                                 z3="0.553106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.727233"
                                 y3="-2.2956"
                                 z3="0.844601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.114353"
                                 y3="-0.69066"
                                 z3="-0.515472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.537814"
                                 y3="-0.848398"
                                 z3="-0.462969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.397753"
                                 y3="-1.844926"
                                 z3="-0.962104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.70829"
                                 y3="1.758321"
                                 z3="-1.569196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.393293"
                                 y3="0.69471"
                                 z3="-2.110326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.265171"
                                 y3="2.439481"
                                 z3="1.648806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.647148"
                                 y3="0.335972"
                                 z3="-2.127546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.050201"
                                 y3="3.305798"
                                 z3="1.198709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.638575"
                                 y3="2.839932"
                                 z3="0.555192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.78471"
                                 y3="1.733572"
                                 z3="1.665255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.742264"
                                 y3="-0.209679"
                                 z3="-2.051412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.540279"
                                 y3="0.744381"
                                 z3="-0.460636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.704229"
                                 y3="-1.238028"
                                 z3="-0.32705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.755046"
                                 y3="2.566358"
                                 z3="2.782146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.137399"
                                 y3="2.731618"
                                 z3="1.701375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.839234"
                                 y3="1.19773"
                                 z3="2.544687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.185279"
                                 y3="1.281702"
                                 z3="0.247102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.57353"
                                 y3="-1.185228"
                                 z3="0.702341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.748005"
                                 y3="-3.163175"
                                 z3="0.836605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.182711"
                                 y3="-3.142658"
                                 z3="1.354488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22339999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 9.120231 0.000000 6.743999 4.363805 0.000000 1.490771 9.856432 6.913980 0.000000 1.406584 7.719925 5.564538 2.501023 0.000000 2.511976 10.276406 6.961656 1.511736 3.300973 0.000000 2.460176 7.217296 5.766945 3.789781 1.416548 4.413886 0.000000 3.732964 5.888378 5.032906 4.938198 2.446532 5.518353 1.394070 0.000000 2.451363 6.984923 4.490619 2.906981 1.422190 3.682810 2.437889 2.811226 0.000000 4.244028 4.901927 3.820064 5.157765 2.841036 5.752935 2.440496 1.419193 2.439765 0.000000 1.486353 10.018294 7.869293 2.483009 2.487790 3.023184 2.873984 4.267673 3.795191 5.143819 0.000000 3.712525 5.608909 3.496748 4.284141 2.433100 4.935978 2.793365 2.430399 1.382998 1.411331 4.919974 0.000000 3.528066 11.645929 8.274309 2.522913 4.544509 1.401983 5.552487 6.746550 5.059306 7.099780 3.572311 6.330079 0.000000 3.172797 9.467640 5.932508 2.528399 3.400932 1.402269 4.363029 5.214130 3.518723 5.288580 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5417965 0.1357631 0.1186166</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6541</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.9703 -5.1251 -1.7884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.1970 5.1166 11.0804 -11.9703 -5.1251 -1.7884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">393.5482 6.0034 29.0269 40.8119 80.9774 51.5577 -8.5150 5.5669 53.1417 -5.9073</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.93067"
                                 y3="1.485106"
                                 z3="0.155077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-7.058998"
                                 y3="-0.580113"
                                 z3="-0.524359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.538587"
                                 y3="-2.131289"
                                 z3="-2.749282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.916663"
                                 y3="1.004388"
                                 z3="-0.833324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.573633"
                                 y3="1.195153"
                                 z3="0.070764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.798402"
                                 y3="-0.147029"
                                 z3="-0.342159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.371596"
                                 y3="1.866319"
                                 z3="0.915224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.749253"
                                 y3="1.602713"
                                 z3="0.866368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.057521"
                                 y3="0.214544"
                                 z3="-0.843007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.261055"
                                 y3="0.620142"
                                 z3="-0.063997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.454538"
                                 y3="2.352947"
                                 z3="1.223432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.309368"
                                 y3="-0.051261"
                                 z3="-0.900566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.151928"
                                 y3="-0.223067"
                                 z3="-0.754418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.275052"
                                 y3="-1.163935"
                                 z3="0.495004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.667728"
                                 y3="2.377742"
                                 z3="1.7991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.682129"
                                 y3="0.360979"
                                 z3="-0.100674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.968058"
                                 y3="-1.303403"
                                 z3="-0.348988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="4.090643"
                                 y3="-2.242532"
                                 z3="0.904097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.438448"
                                 y3="-2.317479"
                                 z3="0.481603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.447682"
                                 y3="-0.507544"
                                 z3="-0.885916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.873026"
                                 y3="-0.550859"
                                 z3="-0.691998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.937392"
                                 y3="-1.387284"
                                 z3="-1.89832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.562745"
                                 y3="1.856834"
                                 z3="-1.122286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.382542"
                                 y3="0.710015"
                                 z3="-1.753485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.019413"
                                 y3="2.629571"
                                 z3="1.614643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.728433"
                                 y3="-0.362263"
                                 z3="-1.485519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.197417"
                                 y3="3.418716"
                                 z3="1.057401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.551462"
                                 y3="2.257832"
                                 z3="1.253034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.066915"
                                 y3="2.047253"
                                 z3="2.211871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.652086"
                                 y3="-0.812727"
                                 z3="-1.605132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.570115"
                                 y3="0.563307"
                                 z3="-1.396146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.233559"
                                 y3="-1.107545"
                                 z3="0.831376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089496"
                                 y3="3.080524"
                                 z3="2.421226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-3.418353"
                                 y3="2.969151"
                                 z3="1.242366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-3.21917"
                                 y3="1.707139"
                                 z3="2.484425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.284052"
                                 y3="0.942128"
                                 z3="0.60824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.013145"
                                 y3="-1.350817"
                                 z3="-0.674653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.675246"
                                 y3="-3.02442"
                                 z3="1.549593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.06965"
                                 y3="-3.154632"
                                 z3="0.799285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22339999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 9.248833 0.000000 7.171220 4.444066 0.000000 1.476553 10.105440 7.427895 0.000000 1.390227 7.858931 5.994016 2.518642 0.000000 2.529729 10.867561 7.972637 1.531165 3.517256 0.000000 2.454298 7.264900 6.280072 3.822695 1.434237 4.798277 0.000000 3.749881 5.906966 5.497037 5.001772 2.488954 5.941263 1.403501 0.000000 2.473699 7.167835 4.697746 2.966250 1.436295 3.791539 2.450281 2.848405 0.000000 4.285641 4.967173 4.051323 5.248645 2.895558 6.114159 2.466148 1.446708 2.479347 0.000000 1.472742 10.107670 8.473983 2.502482 2.491372 3.241439 2.884239 4.285115 3.819506 5.186223 0.000000 3.738001 5.786144 3.565626 4.356404 2.458195 5.139095 2.802432 2.459916 1.393683 1.433994 4.945561 0.000000 3.757863 12.218311 9.118435 2.551329 4.863441 1.416959 6.136983 7.320296 5.113935 7.492663 4.221807 6.465232 0.000000 2.990039 10.400603 7.608341 2.567980 3.611502 1.417333 4.759944 5.747687 3.747397 5.843278 3.684062 4.919611 2.443144 0.000000 4.964361 5.781922 6.463554 6.324648 3.859026 7.264316 2.512968 1.521267 4.368882 2.593389 5.154572 3.877292 8.627379 7.039941 0.000000 5.729973 3.531063 3.639661 6.670443 4.340132 7.501648 3.775940 2.492605 3.815428 1.444978 6.586341 2.537669 8.877447 7.147207 2.950505 0.000000 4.932581 13.048298 9.839873 3.856357 5.959765 2.458588 7.199763 8.335436 6.122308 8.455740 5.309070 7.404932 1.413353 2.825607 9.630260 9.795812 0.000000 4.372848 11.363038 8.459593 3.865146 4.988135 2.455543 6.065836 6.992262 5.035442 7.033931 4.888481 6.100705 2.820503 1.412770 8.235505 8.258561 2.444764 0.000000 5.183703 12.657668 9.542559 4.373012 6.014466 2.842391 7.172782 8.196279 6.092627 8.258913 5.591682 7.251148 2.448755 2.451759 9.459967 9.523555 1.413760 1.414460 0.000000 6.762965 2.637226 2.633464 7.518130 5.387766 8.271852 5.049139 3.847753 4.562906 2.593948 7.763531 3.171344 9.604725 7.872637 4.324630 1.398932 10.459891 8.894792 10.143053 0.000000 8.109276 1.198119 3.489954 8.927340 6.722334 9.686174 6.220260 4.906310 5.981641 3.848631 9.024926 4.595658 11.030002 9.245116 5.005618 2.445637 11.869930 10.231519 11.508593 1.439126 0.000000 6.848446 3.504813 1.198635 7.337055 5.558383 7.987639 5.587205 4.622935 4.431576 3.194465 8.036880 3.112391 9.234698 7.602449 5.427557 2.520539 10.026235 8.546013 9.717801 1.435026 2.429299 0.000000 2.105589 10.914103 8.305489 1.107964 3.285723 2.163238 4.430641 5.677732 3.880941 6.046985 2.641334 5.237124 2.643259 3.438523 6.901060 7.467896 4.046062 4.603228 4.849289 8.355423 9.747610 8.208446 0.000000 2.108925 9.608218 6.642619 1.103919 2.614459 2.175092 4.005537 4.973155 2.545620 4.942210 3.400948 3.864869 3.088410 3.060060 6.395889 6.295542 4.345387 4.324106 4.847669 6.991930 8.418489 6.660421 1.762522 0.000000 2.691275 8.027027 7.354877 4.153830 2.189251 5.110214 1.093515 2.146323 3.446494 3.446824 2.519921 3.895783 6.363392 5.147599 2.666648 4.637274 7.427916 6.413644 7.452874 5.975271 7.049859 6.620166 4.573812 4.560523 0.000000 2.747672 7.849546 4.788947 2.661098 2.207153 3.283033 3.455461 3.940994 1.093459 3.452953 4.205975 2.142785 4.485665 3.324217 5.461708 4.679096 5.443447 4.533226 5.465956 5.212754 6.651654 4.794893 3.617962 1.989387 4.372797 0.000000 2.150393 10.206558 8.842801 3.149783 2.924783 4.151681 3.004993 4.348628 4.296210 5.382149 1.108846 5.307722 5.027366 4.741126 5.030246 6.727552 6.204359 5.971393 6.613604 7.959230 9.162422 8.334855 3.009091 3.907994 2.418182 4.787500 0.000000 2.104657 11.126317 9.249417 2.515349 3.375576 2.896372 3.956992 5.355024 4.558074 6.180773 1.101438 5.796341 3.570184 3.515608 6.244269 7.599699 4.592255 4.545960 5.008921 8.729761 10.024613 8.905102 2.408956 3.577886 3.608338 4.725893 1.794258 0.000000 2.136580 9.882929 8.572917 3.329092 2.745961 3.786289 2.767736 4.070765 4.090081 5.093873 1.104859 5.048792 4.844639 3.836529 4.764078 6.422062 5.744894 4.920163 5.780307 7.652662 8.844506 8.046204 3.659285 4.196650 2.246895 4.611723 1.797427 1.779774 0.000000 4.605922 5.518775 2.570325 4.977054 3.434245 5.634365 3.894758 3.457182 2.135153 2.190675 5.906491 1.092566 6.882298 5.367552 4.774873 2.786047 7.738556 6.428026 7.542838 2.902717 4.326513 2.374594 5.878279 4.314971 4.988185 2.425716 6.309744 6.683888 6.048137 0.000000 4.062212 12.710701 9.594805 2.748114 5.245559 2.180467 6.507243 7.731267 5.551242 7.943871 4.446552 6.924636 1.097761 3.439059 9.020190 9.344689 2.177040 3.918251 3.441250 10.087780 11.518796 9.718522 2.403694 3.210893 6.676610 4.930167 5.054537 3.736914 5.243310 7.355089 0.000000 2.696472 9.405733 6.869267 2.774549 2.938759 2.179107 3.954457 4.817626 3.047395 4.897770 3.489635 4.082608 3.437139 1.095917 6.091496 6.166088 3.921492 2.177670 3.443486 6.924455 8.267241 6.753527 3.790920 3.163420 4.433444 2.861617 4.532045 3.638740 3.447649 4.595838 4.345827 0.000000 4.882881 6.839057 7.483116 6.321714 4.021387 7.260904 2.587183 2.171929 4.845487 3.501321 4.755242 4.631521 8.569519 7.106627 1.102405 4.036383 9.582123 8.296429 9.464170 5.419637 6.098706 6.483403 6.782457 6.560995 2.266976 5.920825 4.511321 5.819098 4.288033 5.617855 8.920670 6.225460 0.000000 5.656557 5.382647 6.477823 6.949908 4.522795 8.018905 3.256683 2.189616 4.900851 2.926391 5.905160 4.261791 9.360936 7.902064 1.105964 2.945487 10.435125 9.146644 10.342637 4.204344 4.707192 5.395538 7.454164 6.908633 3.436088 5.977919 5.636772 7.006027 5.646060 5.052776 9.671732 6.980864 1.779881 0.000000 5.656502 5.387818 6.498249 7.010689 4.524737 7.789340 3.255212 2.188531 4.902688 2.931552 5.847917 4.265850 9.181017 7.373993 1.106105 2.951137 10.074559 8.457582 9.755162 4.215835 4.714994 5.412924 7.682782 7.094598 3.441780 5.968790 5.857073 6.903698 5.304022 5.052717 9.675676 6.355097 1.779423 1.781869 0.000000 6.254835 3.361596 4.612436 7.343860 4.893874 8.210699 4.031833 2.632149 4.635165 2.155944 6.912125 3.480239 9.604803 7.847826 2.468125 1.096633 10.538712 8.964659 10.255148 2.088259 2.538595 3.439357 8.087251 7.076376 4.695472 5.586615 6.953034 7.971331 6.642869 3.860800 10.063085 6.835949 3.560300 2.293550 2.288948 0.000000 5.878984 14.094033 10.782035 4.727931 6.964547 3.448801 8.210485 9.374311 7.131577 9.500966 6.172640 8.426393 2.177684 3.921270 10.664937 10.846593 1.095679 3.439277 2.179687 11.493750 12.910988 11.018754 4.732299 5.182026 8.398883 6.413450 6.995690 5.359251 6.659136 8.731641 2.503349 5.017145 10.586752 11.452215 11.136926 11.598709 0.000000 5.032300 11.202674 8.444963 4.741839 5.441667 3.445761 6.379552 7.162566 5.413258 7.150257 5.523820 6.299947 3.916202 2.175711 8.335402 8.265306 3.438531 1.095704 2.179277 8.845809 10.114975 8.515901 5.565809 5.150477 6.754432 4.998269 6.628742 5.292018 5.361642 6.574522 5.013950 2.503739 8.441702 9.291740 8.413948 8.942598 4.346238 0.000000 6.250866 13.444016 10.293580 5.468472 7.046813 3.937910 8.167805 9.152709 7.084784 9.186665 6.601694 8.183539 3.442423 3.444595 10.389829 10.405126 2.180803 2.181600 1.095520 10.975484 12.313856 10.513871 5.923833 5.920042 8.437920 6.445638 7.633460 5.986812 6.713932 8.419676 4.346553 4.348240 10.396130 11.301293 10.618789 11.136385 2.513250 2.512586 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5565501 0.1165088 0.1029312</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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 11600 LenP2D= 36704.</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= 254 RedAO= T EigKep= 3.21D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39.</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">-896.872592629728</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.977975790251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105383160524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.019884670992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041908880740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.534063021057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485821649934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.143412620902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609349599845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.182114126825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038701505923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.184708076310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002593949485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185070529950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362453640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185085263094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014733143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185091936634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006673541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111465024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019528390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111030625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000434400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111772016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000741391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111820766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111873778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111876876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111877256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111877294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.185111877291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-897.185111877</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.934202409457e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.218104263784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.860063858206e+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=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   939524096 MDV=   414898568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898568 LenY=   414833611</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=  32385 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">3.08637388e+00 2.02439236e+00 8.95792880e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005081599 -0.007689835 0.010536543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.090181114 -0.009627780 0.003779096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043869628 -0.073525736 -0.027262086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002515322 0.010020898 -0.017156291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013434352 0.009014406 -0.007812843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321333 0.009604952 -0.006776227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002084027 0.000233458 0.000304669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228001 0.005572203 0.003429120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046874 -0.001508619 -0.003766794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007381299 -0.001545830 -0.001692528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003871464 0.006289570 -0.005914414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907188 -0.009422337 -0.007799781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095236 0.002668781 -0.000447299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008769340 -0.002805978 -0.000576532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005165163 0.002793199 0.010931327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013056316 0.025959867 0.010250881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011041674 -0.000062762 0.002625855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007005720 -0.007962465 0.003025902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004844859 -0.008022097 0.004942077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017097831 -0.017358586 -0.007873978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081983290 0.009837810 -0.003834101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037777524 0.067056909 0.025024347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002566015 -0.004468044 0.003779451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005655816 0.005133414 0.008837998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057956 0.000925499 0.003462977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002981012 -0.000691648 -0.002021532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001340677 -0.000172983 -0.000350171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350957 -0.001105075 -0.002112344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555780 -0.002829320 0.002151842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269138 0.000154893 -0.000889124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002599066 0.005076098 -0.002229364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002501083 -0.000162435 -0.000601770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423570 0.001337881 0.000046392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627620 0.002271115 -0.000868620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223634 -0.002093123 0.001022792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997933 -0.005689060 0.001607237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004680454 -0.000188702 0.001109859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137430 -0.003259063 0.000924072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142229 -0.003759477 0.002193361</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090181114</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016993824</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">-897.206455969514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486089135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030119621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486072894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486155621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486207704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486216297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486216786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486216858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206486216840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-897.206486217</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">8.924431401753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.130283650469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.816594402509e+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=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   939524096 MDV=   414898568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898568 LenY=   414833611</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=  32385 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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-14.057558 -14.017974 -14.012041 -9.977056 -9.971223 -9.963630 -9.954923 -9.951836 -9.948841 -9.948371 -9.942413 -9.934796 -9.930768 -9.923707 -9.923600 -9.922997 -9.921975 -9.921243 -9.921021 -9.920627 -9.919678 -9.910991 -0.901077 -0.843206 -0.830958 -0.802691 -0.793081 -0.759844 -0.726646 -0.722272 -0.699103 -0.690640 -0.670272 -0.649761 -0.636782 -0.596783 -0.565222 -0.559746 -0.553196 -0.538095 -0.519571 -0.497187 -0.481627 -0.473873 -0.455986 -0.437355 -0.429210 -0.420458 -0.417366 -0.404794 -0.394953 -0.393753 -0.389972 -0.388516 -0.383170 -0.375229 -0.369196 -0.364095 -0.363805 -0.343464 -0.339523 -0.334295 -0.322809 -0.320497 -0.315558 -0.310292 -0.301250 -0.300450 -0.294992 -0.294076 -0.287844 -0.244858 -0.242294 -0.240476 -0.236933 -0.189412 -0.112421 -0.056710 -0.056040 -0.051327 -0.037839 -0.017894 0.000036 0.009478 0.053656 0.061415 0.068912 0.073523 0.075980 0.076912 0.080484 0.086572 0.093833 0.102339 0.107533 0.110923 0.118434 0.121078 0.122213 0.133843 0.136647 0.138978 0.141500 0.146816 0.154953 0.159299 0.160388 0.167221 0.186753 0.193562 0.200512 0.202997 0.216808 0.221225 0.227922 0.230051 0.236333 0.240697 0.247193 0.254198 0.256555 0.267198 0.271439 0.273109 0.277751 0.283482 0.290848 0.294681 0.308300 0.312255 0.318938 0.322116 0.323839 0.324464 0.330289 0.337705 0.345228 0.346036 0.348263 0.351442 0.361125 0.362054 0.367478 0.370104 0.378225 0.383192 0.390891 0.394027 0.395419 0.403557 0.410192 0.416744 0.419138 0.421210 0.424290 0.427867 0.435751 0.451901 0.459052 0.464096 0.469301 0.477481 0.482736 0.493272 0.500872 0.511570 0.519812 0.530100 0.540254 0.548507 0.565690 0.578955 0.585059 0.600288 0.604673 0.613433 0.617269 0.624582 0.626687 0.630775 0.643229 0.656576 0.681674 0.689781 0.697440 0.710704 0.718105 0.754377 0.775392 0.816259 0.824059 0.841351 0.851622 0.863044 0.891570 0.895890 0.899601 0.920055 0.942831 0.953484 0.980680 0.988803 1.012688 1.014881 1.019667 1.029914 1.045171 1.052858 1.066089 1.077044 1.083896 1.088450 1.093982 1.100545 1.118888 1.128955 1.141119 1.164903 1.185591 1.211963 1.261481 1.270324 1.273553 1.318749 1.338240 1.369562 1.380651 1.392839 1.403365 1.457908 1.481467 1.550776 22.269159 22.291784 22.460005 22.512380 22.528672 22.544762 22.557579 22.573482 22.600207 22.613605 22.623729 22.637067 22.641863 22.667352 22.678149 22.741063 22.748706 22.762778 22.794610 31.478400 31.499714 31.531315</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.924431401753D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8137.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 19:26:55 2017</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.130111 0.023345 0.014009 -0.649041 0.492475 0.541392 -0.616466 0.346183 -0.381831 0.310358 -0.659248 -0.404915 -0.449243 -0.369489 -0.849828 -0.357282 -0.225286 -0.244209 -0.241377 0.285613 -0.282329 -0.268293 0.244545 0.229279 0.242965 0.235562 0.233795 0.236746 0.246584 0.259731 0.238702 0.269132 0.242359 0.232788 0.246359 0.249577 0.232295 0.238245 0.236912</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        z3="2.42122643"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.41835314"
                        y3="2.96915063"
                        z3="1.24236647"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.21916985"
                        y3="1.70713852"
                        z3="2.48442495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28405184"
                        y3="0.94212752"
                        z3="0.6082403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.01314466"
                        y3="-1.35081678"
                        z3="-0.6746528"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.675246"
                        y3="-3.02441992"
                        z3="1.54959334"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.06964977"
                        y3="-3.15463176"
                        z3="0.79928544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22339999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-2017</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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H17N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.93067"
                        y3="1.48511"
                        z3="0.15508"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-7.0590"
                        y3="-0.58011"
                        z3="-0.52436"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.53859"
                        y3="-2.13129"
                        z3="-2.74928"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.91666"
                        y3="1.00439"
                        z3="-0.83332"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57363"
                        y3="1.19515"
                        z3="0.07076"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.7984"
                        y3="-0.14703"
                        z3="-0.34216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3716"
                        y3="1.86632"
                        z3="0.91522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.74925"
                        y3="1.60271"
                        z3="0.86637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05752"
                        y3="0.21454"
                        z3="-0.84301"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.26106"
                        y3="0.62014"
                        z3="-0.0640"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45454"
                        y3="2.35295"
                        z3="1.22343"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.30937"
                        y3="-0.05126"
                        z3="-0.90057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.15193"
                        y3="-0.22307"
                        z3="-0.75442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.27505"
                        y3="-1.16393"
                        z3="0.4950"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66773"
                        y3="2.37774"
                        z3="1.7991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68213"
                        y3="0.36098"
                        z3="-0.10067"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.96806"
                        y3="-1.3034"
                        z3="-0.34899"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.09064"
                        y3="-2.24253"
                        z3="0.9041"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.43845"
                        y3="-2.31748"
                        z3="0.4816"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.44768"
                        y3="-0.50754"
                        z3="-0.88592"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.87303"
                        y3="-0.55086"
                        z3="-0.6920"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.93739"
                        y3="-1.38728"
                        z3="-1.89832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.56275"
                        y3="1.85683"
                        z3="-1.12229"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.38254"
                        y3="0.71002"
                        z3="-1.75349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.01941"
                        y3="2.62957"
                        z3="1.61464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.72843"
                        y3="-0.36226"
                        z3="-1.48552"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19742"
                        y3="3.41872"
                        z3="1.0574"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.55146"
                        y3="2.25783"
                        z3="1.25303"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.06691"
                        y3="2.04725"
                        z3="2.21187"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.65209"
                        y3="-0.81273"
                        z3="-1.60513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.57012"
                        y3="0.56331"
                        z3="-1.39615"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.23356"
                        y3="-1.10755"
                        z3="0.83138"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0895"
                        y3="3.08052"
                        z3="2.42123"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.41835"
                        y3="2.96915"
                        z3="1.24237"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.21917"
                        y3="1.70714"
                        z3="2.48443"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28405"
                        y3="0.94213"
                        z3="0.60824"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.01314"
                        y3="-1.35082"
                        z3="-0.67465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.67525"
                        y3="-3.02442"
                        z3="1.54959"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.06965"
                        y3="-3.15463"
                        z3="0.79929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22339999999986</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/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/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-22072.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=000116833-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">000116833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000166 0.000053 0.087256 0.023696</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">-4.553864e-06</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">1524.0396356850</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="1.93067"
                                 y3="1.485106"
                                 z3="0.155077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-7.058998"
                                 y3="-0.580113"
                                 z3="-0.524359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.538587"
                                 y3="-2.131289"
                                 z3="-2.749282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.916663"
                                 y3="1.004388"
                                 z3="-0.833324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.573633"
                                 y3="1.195153"
                                 z3="0.070764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.798402"
                                 y3="-0.147029"
                                 z3="-0.342159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.371596"
                                 y3="1.866319"
                                 z3="0.915224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.749253"
                                 y3="1.602713"
                                 z3="0.866368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.057521"
                                 y3="0.214544"
                                 z3="-0.843007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.261055"
                                 y3="0.620142"
                                 z3="-0.063997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.454538"
                                 y3="2.352947"
                                 z3="1.223432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.309368"
                                 y3="-0.051261"
                                 z3="-0.900566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.151928"
                                 y3="-0.223067"
                                 z3="-0.754418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.275052"
                                 y3="-1.163935"
                                 z3="0.495004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.667728"
                                 y3="2.377742"
                                 z3="1.7991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.682129"
                                 y3="0.360979"
                                 z3="-0.100674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.968058"
                                 y3="-1.303403"
                                 z3="-0.348988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.090643"
                                 y3="-2.242532"
                                 z3="0.904097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.438448"
                                 y3="-2.317479"
                                 z3="0.481603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.447682"
                                 y3="-0.507544"
                                 z3="-0.885916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.873026"
                                 y3="-0.550859"
                                 z3="-0.691998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.937392"
                                 y3="-1.387284"
                                 z3="-1.89832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.562745"
                                 y3="1.856834"
                                 z3="-1.122286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.382542"
                                 y3="0.710015"
                                 z3="-1.753485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.019413"
                                 y3="2.629571"
                                 z3="1.614643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.728433"
                                 y3="-0.362263"
                                 z3="-1.485519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.197417"
                                 y3="3.418716"
                                 z3="1.057401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.551462"
                                 y3="2.257832"
                                 z3="1.253034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.066915"
                                 y3="2.047253"
                                 z3="2.211871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.652086"
                                 y3="-0.812727"
                                 z3="-1.605132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.570115"
                                 y3="0.563307"
                                 z3="-1.396146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.233559"
                                 y3="-1.107545"
                                 z3="0.831376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089496"
                                 y3="3.080524"
                                 z3="2.421226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.418353"
                                 y3="2.969151"
                                 z3="1.242366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.21917"
                                 y3="1.707139"
                                 z3="2.484425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.284052"
                                 y3="0.942128"
                                 z3="0.60824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.013145"
                                 y3="-1.350817"
                                 z3="-0.674653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.675246"
                                 y3="-3.02442"
                                 z3="1.549593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.06965"
                                 y3="-3.154632"
                                 z3="0.799285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22339999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 9.248832 0.000000 7.171219 4.444066 0.000000 1.476553 10.105440 7.427895 0.000000 1.390227 7.858931 5.994016 2.518642 0.000000 2.529729 10.867562 7.972637 1.531166 3.517256 0.000000 2.454297 7.264900 6.280072 3.822694 1.434237 4.798277 0.000000 3.749880 5.906966 5.497037 5.001771 2.488954 5.941263 1.403501 0.000000 2.473699 7.167835 4.697745 2.966250 1.436295 3.791540 2.450281 2.848405 0.000000 4.285641 4.967172 4.051323 5.248645 2.895558 6.114159 2.466148 1.446709 2.479347 0.000000 1.472742 10.107669 8.473982 2.502482 2.491372 3.241439 2.884239 4.285114 3.819506 5.186223 0.000000 3.738001 5.786144 3.565625 4.356404 2.458195 5.139096 2.802432 2.459916 1.393682 1.433994 4.945561 0.000000 3.757864 12.218311 9.118434 2.551329 4.863441 1.416959 6.136983 7.320295 5.113935 7.492663 4.221807 6.465232 0.000000 2.990039 10.400603 7.608340 2.567980 3.611501 1.417334 4.759944 5.747686 3.747397 5.843278 3.684062 4.919610 2.443144 0.000000 4.964360 5.781922 6.463554 6.324649 3.859026 7.264317 2.512969 1.521268 4.368883 2.593390 5.154572 3.877292 8.627380 7.039942 0.000000 5.729972 3.531063 3.639660 6.670443 4.340132 7.501649 3.775940 2.492606 3.815427 1.444978 6.586340 2.537669 8.877446 7.147207 2.950506 0.000000 4.932582 13.048298 9.839873 3.856357 5.959765 2.458588 7.199763 8.335436 6.122309 8.455740 5.309070 7.404933 1.413353 2.825607 9.630260 9.795812 0.000000 4.372848 11.363037 8.459592 3.865146 4.988134 2.455543 6.065835 6.992261 5.035441 7.033930 4.888481 6.100705 2.820503 1.412769 8.235505 8.258560 2.444764 0.000000 5.183703 12.657668 9.542560 4.373012 6.014466 2.842391 7.172782 8.196279 6.092627 8.258913 5.591682 7.251149 2.448755 2.451760 9.459968 9.523555 1.413760 1.414460 0.000000 6.762965 2.637226 2.633464 7.518130 5.387766 8.271853 5.049139 3.847753 4.562905 2.593948 7.763530 3.171344 9.604724 7.872637 4.324630 1.398931 10.459891 8.894792 10.143054 0.000000 8.109276 1.198119 3.489954 8.927340 6.722334 9.686175 6.220261 4.906310 5.981641 3.848631 9.024926 4.595658 11.030002 9.245116 5.005618 2.445637 11.869930 10.231519 11.508594 1.439127 0.000000 6.848446 3.504814 1.198635 7.337055 5.558383 7.987639 5.587205 4.622936 4.431576 3.194465 8.036880 3.112391 9.234698 7.602449 5.427558 2.520538 10.026236 8.546013 9.717802 1.435026 2.429300 0.000000 2.105589 10.914103 8.305490 1.107964 3.285724 2.163238 4.430641 5.677732 3.880942 6.046985 2.641334 5.237124 2.643259 3.438523 6.901060 7.467896 4.046062 4.603228 4.849290 8.355423 9.747610 8.208446 0.000000 2.108925 9.608218 6.642619 1.103919 2.614459 2.175092 4.005537 4.973155 2.545621 4.942210 3.400947 3.864869 3.088410 3.060060 6.395889 6.295542 4.345387 4.324105 4.847670 6.991930 8.418489 6.660421 1.762522 0.000000 2.691274 8.027027 7.354877 4.153830 2.189251 5.110215 1.093514 2.146322 3.446494 3.446824 2.519921 3.895782 6.363392 5.147599 2.666649 4.637274 7.427916 6.413644 7.452874 5.975270 7.049859 6.620166 4.573812 4.560523 0.000000 2.747672 7.849546 4.788947 2.661098 2.207153 3.283033 3.455461 3.940994 1.093458 3.452953 4.205974 2.142784 4.485665 3.324217 5.461708 4.679095 5.443447 4.533225 5.465956 5.212753 6.651654 4.794893 3.617963 1.989387 4.372796 0.000000 2.150393 10.206558 8.842801 3.149783 2.924784 4.151681 3.004992 4.348628 4.296210 5.382149 1.108847 5.307722 5.027366 4.741126 5.030247 6.727552 6.204359 5.971393 6.613604 7.959230 9.162422 8.334855 3.009091 3.907993 2.418182 4.787500 0.000000 2.104657 11.126317 9.249417 2.515349 3.375576 2.896373 3.956992 5.355023 4.558074 6.180773 1.101438 5.796341 3.570184 3.515608 6.244269 7.599698 4.592255 4.545960 5.008921 8.729760 10.024613 8.905102 2.408957 3.577886 3.608337 4.725893 1.794258 0.000000 2.136580 9.882929 8.572917 3.329092 2.745962 3.786290 2.767737 4.070766 4.090081 5.093873 1.104858 5.048793 4.844639 3.836529 4.764079 6.422063 5.744894 4.920163 5.780307 7.652663 8.844507 8.046205 3.659285 4.196650 2.246896 4.611724 1.797427 1.779773 0.000000 4.605921 5.518775 2.570325 4.977054 3.434244 5.634365 3.894758 3.457182 2.135153 2.190674 5.906490 1.092565 6.882298 5.367551 4.774873 2.786046 7.738556 6.428025 7.542839 2.902717 4.326514 2.374594 5.878279 4.314971 4.988185 2.425716 6.309744 6.683888 6.048137 0.000000 4.062212 12.710701 9.594805 2.748114 5.245559 2.180466 6.507242 7.731267 5.551242 7.943870 4.446552 6.924636 1.097761 3.439059 9.020190 9.344689 2.177040 3.918251 3.441251 10.087780 11.518796 9.718522 2.403694 3.210893 6.676610 4.930168 5.054537 3.736914 5.243309 7.355089 0.000000 2.696472 9.405733 6.869267 2.774548 2.938759 2.179107 3.954457 4.817625 3.047395 4.897770 3.489634 4.082608 3.437139 1.095917 6.091496 6.166088 3.921492 2.177670 3.443486 6.924455 8.267242 6.753527 3.790920 3.163420 4.433444 2.861617 4.532045 3.638740 3.447650 4.595838 4.345826 0.000000 4.882881 6.839056 7.483115 6.321714 4.021387 7.260905 2.587183 2.171929 4.845487 3.501321 4.755242 4.631520 8.569519 7.106626 1.102404 4.036383 9.582123 8.296428 9.464170 5.419637 6.098705 6.483402 6.782457 6.560994 2.266976 5.920824 4.511321 5.819098 4.288033 5.617855 8.920670 6.225460 0.000000 5.656557 5.382647 6.477824 6.949907 4.522795 8.018906 3.256684 2.189617 4.900851 2.926391 5.905160 4.261791 9.360936 7.902064 1.105963 2.945487 10.435125 9.146643 10.342637 4.204344 4.707192 5.395539 7.454164 6.908632 3.436088 5.977919 5.636772 7.006027 5.646061 5.052776 9.671731 6.980865 1.779881 0.000000 5.656502 5.387818 6.498249 7.010689 4.524737 7.789341 3.255212 2.188531 4.902688 2.931553 5.847917 4.265850 9.181017 7.373994 1.106104 2.951138 10.074560 8.457583 9.755163 4.215835 4.714994 5.412924 7.682782 7.094598 3.441780 5.968790 5.857073 6.903698 5.304023 5.052717 9.675676 6.355098 1.779422 1.781869 0.000000 6.254834 3.361595 4.612436 7.343860 4.893874 8.210699 4.031833 2.632149 4.635165 2.155944 6.912125 3.480239 9.604803 7.847826 2.468124 1.096633 10.538712 8.964659 10.255149 2.088259 2.538596 3.439357 8.087251 7.076376 4.695472 5.586615 6.953033 7.971331 6.642870 3.860800 10.063085 6.835949 3.560299 2.293550 2.288949 0.000000 5.878985 14.094034 10.782035 4.727931 6.964548 3.448801 8.210486 9.374311 7.131578 9.500967 6.172641 8.426393 2.177685 3.921270 10.664938 10.846593 1.095679 3.439277 2.179687 11.493750 12.910989 11.018755 4.732300 5.182026 8.398883 6.413451 6.995691 5.359251 6.659136 8.731641 2.503349 5.017145 10.586752 11.452215 11.136927 11.598710 0.000000 5.032300 11.202674 8.444963 4.741839 5.441667 3.445761 6.379552 7.162566 5.413257 7.150257 5.523820 6.299947 3.916202 2.175711 8.335402 8.265305 3.438531 1.095705 2.179277 8.845809 10.114976 8.515901 5.565809 5.150477 6.754432 4.998269 6.628743 5.292018 5.361642 6.574522 5.013950 2.503739 8.441702 9.291740 8.413949 8.942599 4.346238 0.000000 6.250866 13.444017 10.293579 5.468472 7.046813 3.937910 8.167805 9.152709 7.084784 9.186665 6.601694 8.183539 3.442424 3.444596 10.389830 10.405126 2.180803 2.181600 1.095519 10.975484 12.313857 10.513871 5.923833 5.920042 8.437920 6.445638 7.633460 5.986813 6.713933 8.419676 4.346553 4.348240 10.396130 11.301294 10.618790 11.136386 2.513250 2.512586 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H17N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.822645"
                                 y3="1.3655"
                                 z3="-0.595067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-7.082829"
                                 y3="-0.827746"
                                 z3="0.59787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.662388"
                                 y3="-3.244806"
                                 z3="-0.888109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.756393"
                                 y3="0.469749"
                                 z3="-1.306372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.478592"
                                 y3="1.062357"
                                 z3="-0.409715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.725782"
                                 y3="-0.289183"
                                 z3="-0.396001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.434141"
                                 y3="2.054242"
                                 z3="0.080303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.797434"
                                 y3="1.791272"
                                 z3="0.285467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.054613"
                                 y3="-0.243037"
                                 z3="-0.682814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.327453"
                                 y3="0.476089"
                                 z3="-0.001482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.380205"
                                 y3="2.648059"
                                 z3="-0.133398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.407704"
                                 y3="-0.512105"
                                 z3="-0.485083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.047957"
                                 y3="-0.547972"
                                 z3="-0.834925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.314013"
                                 y3="-0.771012"
                                 z3="0.871722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.682114"
                                 y3="2.917077"
                                 z3="0.799431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.73333"
                                 y3="0.222658"
                                 z3="0.215879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.942352"
                                 y3="-1.287195"
                                 z3="-0.027971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.208054"
                                 y3="-1.506932"
                                 z3="1.681063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.523734"
                                 y3="-1.769806"
                                 z3="1.233204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.511107"
                                 y3="-0.923798"
                                 z3="0.02169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.91491"
                                 y3="-0.876279"
                                 z3="0.335005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.033802"
                                 y3="-2.182582"
                                 z3="-0.475243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.338072"
                                 y3="1.07667"
                                 z3="-2.028094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.17177"
                                 y3="-0.240107"
                                 z3="-1.917074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.069323"
                                 y3="3.064192"
                                 z3="0.286896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.59494"
                                 y3="-1.055753"
                                 z3="-1.019304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.060751"
                                 y3="3.495201"
                                 z3="-0.773586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.479692"
                                 y3="2.586767"
                                 z3="-0.156564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.080396"
                                 y3="2.861591"
                                 z3="0.908346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.763552"
                                 y3="-1.522949"
                                 z3="-0.69784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.380216"
                                 y3="-0.172524"
                                 z3="-1.811512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.298134"
                                 y3="-0.564376"
                                 z3="1.227144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.094796"
                                 y3="3.838002"
                                 z3="0.948602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.498696"
                                 y3="3.156209"
                                 z3="0.092915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.149533"
                                 y3="2.663062"
                                 z3="1.769205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.309551"
                                 y3="1.072054"
                                 z3="0.602014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.962155"
                                 y3="-1.480746"
                                 z3="-0.378758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.878631"
                                 y3="-1.876606"
                                 z3="2.658503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.215843"
                                 y3="-2.340922"
                                 z3="1.861675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22339999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,19,17,18,13,14,12,9,7,16,21,22,4,8,6,20,10,5,2,3,1/E:(4,5)(6,7)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:39NN1N1CC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s7;s5;s8;s1;s9s10;s6;s6;s8;s10;s13;s14;s17s18;s16;s2s20;s3s20;s4;s4;s7;s9;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5565501 0.1165088 0.1029312</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= 13861 NPrTT= 71389 LenC2= 11600 LenP2D= 36704.</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= 254 RedAO= T EigKep= 3.21D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39.</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">-896.915205053320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.010763086118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095558032798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.013250157933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002487071815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.637792120740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.375458037192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.174713708237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536921587496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.202401592755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027687884518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.205836367333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003434774578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206551780558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000715413225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206579720323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027939765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206588556614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008836291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206470508150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118048464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206466873185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003634965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471277658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004404473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471165792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471320928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471335197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471337007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471337069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471337087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.206471337074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-897.206471337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.924432472614e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.130283684366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.816594330082e+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=532916509.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215644 IEndB=      215644 NGot=   939524096 MDV=   414898148</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898148 LenY=   414833191</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=  32385 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523448 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=532712507.</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= 32385 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.13D+03 4.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 6.09D+02 4.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.97D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.64D-03 6.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 5.39D-07 9.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.19D-11 5.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 4.31D-15 3.68D-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 571 with 120 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 273.71 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">453.061 41.296 221.292 -25.381 1.741 146.786</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">960.194 165.535 472.455 -92.010 3.774 279.533</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">PT3651.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 19:42:18 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-14.05756 -14.01797 -14.01204 -9.97706 -9.97122 -9.96363 -9.95492 -9.95184 -9.94884 -9.94836 -9.94242 -9.93480 -9.93076 -9.92370 -9.92361 -9.92300 -9.92198 -9.92124 -9.92101 -9.92063 -9.91968 -9.91099 -0.90108 -0.84321 -0.83096 -0.80269 -0.79308 -0.75984 -0.72665 -0.72227 -0.69910 -0.69064 -0.67027 -0.64976 -0.63678 -0.59678 -0.56522 -0.55975 -0.55320 -0.53810 -0.51957 -0.49718 -0.48162 -0.47387 -0.45598 -0.43736 -0.42921 -0.42046 -0.41737 -0.40480 -0.39495 -0.39376 -0.38997 -0.38852 -0.38317 -0.37523 -0.36920 -0.36409 -0.36381 -0.34347 -0.33952 -0.33430 -0.32281 -0.32050 -0.31556 -0.31029 -0.30125 -0.30045 -0.29499 -0.29408 -0.28784 -0.24486 -0.24230 -0.24048 -0.23694 -0.18941</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.11242 -0.05671 -0.05605 -0.05132 -0.03784 -0.01789 0.00004 0.00948 0.05366 0.06141 0.06891 0.07352 0.07599 0.07690 0.08048 0.08657 0.09382 0.10234 0.10752 0.11093 0.11844 0.12108 0.12219 0.13383 0.13663 0.13896 0.14149 0.14682 0.15495 0.15930 0.16038 0.16722 0.18674 0.19356 0.20051 0.20300 0.21683 0.22125 0.22791 0.23006 0.23632 0.24069 0.24720 0.25419 0.25655 0.26718 0.27146 0.27311 0.27776 0.28350 0.29080 0.29467 0.30828 0.31224 0.31891 0.32213 0.32383 0.32447 0.33027 0.33769 0.34524 0.34603 0.34826 0.35145 0.36112 0.36206 0.36751 0.37009 0.37821 0.38319 0.39093 0.39402 0.39539 0.40351 0.41018 0.41675 0.41911 0.42120 0.42429 0.42786 0.43575 0.45189 0.45907 0.46408 0.46933 0.47748 0.48273 0.49325 0.50089 0.51156 0.51982 0.53009 0.54024 0.54850 0.56567 0.57895 0.58506 0.60029 0.60466 0.61343 0.61727 0.62458 0.62668 0.63077 0.64316 0.65656 0.68168 0.68978 0.69746 0.71075 0.71810 0.75437 0.77540 0.81627 0.82406 0.84134 0.85162 0.86303 0.89156 0.89589 0.89960 0.92004 0.94283 0.95346 0.98068 0.98880 1.01265 1.01484 1.01966 1.02991 1.04514 1.05288 1.06609 1.07704 1.08390 1.08846 1.09400 1.10056 1.11889 1.12896 1.14111 1.16491 1.18560 1.21200 1.26148 1.27035 1.27358 1.31875 1.33822 1.36956 1.38063 1.39284 1.40336 1.45784 1.48145 1.55077 22.26916 22.29178 22.46001 22.51238 22.52867 22.54476 22.55758 22.57348 22.60021 22.61361 22.62373 22.63707 22.64186 22.66735 22.67815 22.74107 22.74871 22.76278 22.79461 31.47840 31.49972 31.53131</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.156426 -0.014422 -0.028221 -0.582301 0.475356 0.477193 -0.625824 0.332224 -0.419343 0.383959 -0.665220 -0.354758 -0.428546 -0.370618 -0.847957 -0.360493 -0.215645 -0.228923 -0.238358 0.267741 -0.265858 -0.267962 0.245126 0.251818 0.247068 0.242151 0.236752 0.251693 0.246283 0.250873 0.232057 0.253419 0.238264 0.241779 0.241083 0.259547 0.230588 0.231929 0.233973</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N 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="22">-0.156426 -0.014422 -0.028221 -0.085356 0.475356 0.477193 -0.378756 0.332224 -0.177192 0.383959 0.069508 -0.103885 -0.196489 -0.117199 -0.126831 -0.100946 0.014942 0.003005 -0.004384 0.267741 -0.265858 -0.267962</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">4.06520897e+00 2.47727579e+00 4.77168430e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.53061307e+02 4.12958945e+01 2.21291818e+02 -2.53805426e+01 1.74096266e+00 1.46785627e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2995 -3.4472 -0.0004 0.0002 0.0005 4.5192 17.3565 20.3662 23.1431</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">15.7124 20.2233 23.0779 41.0296 53.7087 86.5896 107.0079 129.4636 137.3342 160.4375 173.5669 188.7004 199.0334 211.5647 237.0425 242.2828 251.0780 288.3433 311.9053 376.1804 402.5460 405.1076 434.8106 441.8324 451.8308 466.4652 490.5323 508.1215 536.8359 555.0880 591.4474 599.4950 614.8774 621.4214 641.6252 697.9876 705.5466 740.3859 743.0502 774.1544 792.5827 815.2226 825.9564 855.3313 863.0607 883.8247 909.2797 942.8865 956.0036 968.7574 979.1041 988.9565 989.8688 1000.3522 1019.8360 1028.2142 1044.3013 1087.2452 1103.0255 1106.6872 1113.7178 1159.6877 1174.2757 1190.2413 1198.2412 1207.2332 1227.3680 1253.0328 1272.3392 1309.3189 1315.7950 1349.4102 1358.8921 1383.5248 1388.7929 1397.7394 1403.0944 1437.6418 1442.3371 1459.5778 1473.9408 1476.5064 1479.4535 1484.7495 1492.2312 1498.6452 1514.3733 1542.1307 1569.1909 1595.8016 1614.1676 1630.8201 2149.1864 2164.2578 2959.5525 2979.4035 2986.2924 3046.3085 3050.3669 3057.6646 3088.1045 3103.9722 3113.6752 3127.9644 3137.9114 3138.7998 3149.6897 3155.4192 3157.9005 3166.3204 3184.0950</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.2045 5.4882 7.4205 4.4644 4.7787 7.3221 3.3847 8.6971 5.2141 2.6083 1.9748 1.1738 2.7960 2.9955 3.4995 4.0140 5.1196 4.3793 3.8023 4.2876 2.9325 3.4803 3.0248 4.1037 3.7323 3.2920 4.5791 4.1417 4.7141 4.9803 2.9637 11.3585 5.8674 5.3155 6.9611 4.9489 2.0983 2.1601 2.1008 6.5568 3.7358 1.6448 3.7454 1.2507 1.4888 3.8254 1.5025 1.4203 2.2389 1.3750 1.3896 1.9266 4.8749 1.3705 1.7206 2.1105 1.5726 1.5704 1.9445 1.5266 2.0323 4.7463 1.0542 1.1131 2.8686 1.3654 2.4870 1.6453 2.0289 1.3935 1.6028 1.3760 2.6624 3.8674 2.3697 1.7061 1.5826 1.5248 2.1432 1.5114 1.0968 1.0669 1.4402 1.5196 1.4431 1.4758 2.0208 4.4040 5.3483 6.0524 5.9120 6.0237 12.6165 12.6304 1.0406 1.0381 1.0658 1.0959 1.0954 1.0976 1.0982 1.0984 1.0881 1.0860 1.0876 1.0910 1.0959 1.0886 1.0897 1.1015 1.0945</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0006 0.0013 0.0023 0.0044 0.0081 0.0323 0.0228 0.0859 0.0579 0.0396 0.0351 0.0246 0.0653 0.0790 0.1159 0.1388 0.1902 0.2145 0.2179 0.3575 0.2800 0.3365 0.3369 0.4720 0.4489 0.4220 0.6492 0.6300 0.8005 0.9041 0.6108 2.4051 1.3070 1.2094 1.6885 1.4205 0.6154 0.6976 0.6834 2.3152 1.3827 0.6441 1.5055 0.5391 0.6534 1.7606 0.7319 0.7439 1.2056 0.7603 0.7849 1.1102 2.8143 0.8080 1.0544 1.3146 1.0105 1.0937 1.3939 1.1016 1.4852 3.7609 0.8565 0.9291 2.4267 1.1725 2.2073 1.5220 1.9351 1.4075 1.6349 1.4762 2.8966 4.3616 2.6929 1.9638 1.8356 1.8568 2.6269 1.8971 1.4039 1.3704 1.8572 1.9738 1.8933 1.9529 2.7304 6.1708 7.7591 9.0810 9.0757 9.4390 34.3349 34.8566 5.3702 5.4291 5.6001 5.9918 6.0049 6.0462 6.1705 6.2351 6.2156 6.2603 6.3098 6.3331 6.4057 6.3858 6.4023 6.5064 6.5379</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.5541 0.8342 0.1959 0.1720 0.3283 0.9243 1.4771 3.3131 4.8958 1.8461 0.6081 0.8756 2.9200 2.0236 2.0616 2.0519 3.8588 0.5958 2.3324 2.5800 0.0113 1.4330 4.2414 3.9347 2.4167 6.1037 4.9366 4.4233 1.7615 2.5021 6.9543 2.4795 3.3703 12.4444 3.1181 6.6773 29.7218 24.5167 23.1023 1.4963 6.8109 25.2431 11.0865 1.1273 23.9674 31.1244 1.2705 16.1938 36.0654 0.6959 0.5978 4.3601 1.8346 1.0627 17.2389 6.8093 6.8100 4.4951 52.3283 10.9012 10.0350 10.0724 0.0801 10.0544 1.9552 1.2501 48.4911 105.4585 41.3316 13.1081 98.3586 48.2361 20.4176 178.8479 58.5474 68.3754 7.1044 24.3061 40.1095 2.1882 40.0290 6.7102 50.7061 15.8422 8.7012 6.0453 248.1285 105.4479 512.4711 0.6497 16.4500 558.2893 26.4162 186.4327 87.6734 20.2777 53.6538 23.6006 5.4717 13.5848 17.4930 12.6966 9.5634 2.1470 6.7300 9.9176 40.7316 8.1430 15.8113 25.2012 8.4151</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22339999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17N3/c1-15-10-19(9-8-18(15)11-17(12-20)13-21)22(2)14-16-6-4-3-5-7-16/h3-11H,14H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
