<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253629</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.24598"
                        y3="1.79341"
                        z3="0.19566"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.24514"
                        y3="-0.50238"
                        z3="-1.9189"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.21721"
                        y3="0.80587"
                        z3="0.56784"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.18641"
                        y3="-0.23858"
                        z3="0.31693"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8838"
                        y3="2.02586"
                        z3="0.49611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.13676"
                        y3="0.17823"
                        z3="0.05272"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.44922"
                        y3="0.4031"
                        z3="0.08835"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18406"
                        y3="0.59766"
                        z3="0.89415"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5553"
                        y3="-0.07345"
                        z3="0.38817"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07648"
                        y3="-0.13027"
                        z3="-1.42878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.19505"
                        y3="-0.48852"
                        z3="-0.83255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11187"
                        y3="-1.64207"
                        z3="0.2720"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.61907"
                        y3="-0.3291"
                        z3="-0.18698"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36992"
                        y3="3.39961"
                        z3="0.67012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.28219"
                        y3="0.01178"
                        z3="1.55999"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.26573"
                        y3="-2.35954"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.14866"
                        y3="-0.01473"
                        z3="-2.24514"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5054"
                        y3="-1.70919"
                        z3="-0.22702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.54144"
                        y3="-0.80976"
                        z3="-0.87054"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.65329"
                        y3="-0.31519"
                        z3="1.51966"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.26629"
                        y3="-0.71583"
                        z3="0.33322"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4353"
                        y3="0.8071"
                        z3="1.94321"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.94959"
                        y3="2.4973"
                        z3="0.08819"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.15986"
                        y3="-2.13947"
                        z3="0.44987"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.56605"
                        y3="0.17103"
                        z3="-0.35802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60629"
                        y3="4.04748"
                        z3="-0.18727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.27179"
                        y3="3.40371"
                        z3="0.7735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7775"
                        y3="3.87894"
                        z3="1.57362"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.81976"
                        y3="0.31971"
                        z3="2.49375"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.23283"
                        y3="-3.44701"
                        z3="-0.04021"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.06411"
                        y3="-0.10243"
                        z3="-3.32285"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.87191"
                        y3="-0.80816"
                        z3="-1.98885"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.66048"
                        y3="0.9449"
                        z3="-2.07457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.01805"
                        y3="-1.12306"
                        z3="-1.79664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.38361"
                        y3="-2.31902"
                        z3="-0.43633"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.23847"
                        y3="-0.25268"
                        z3="2.43515"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.32729"
                        y3="-0.96337"
                        z3="0.33029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C19H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</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/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3211.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=000253629.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253629</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 7 23 10 11 4 5 8 7 12 14 8 9 10 13 22 11 15 17 19 16 24 18 25 26 27 28 20 29 18 30 31 32 33 35 21 34 21 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4142 1.4092 1.001 1.3208 1.4431 1.4468 1.3921 1.4538 1.4348 1.4062 1.477 1.3385 1.4792 1.5145 1.4073 1.0989 1.4393 1.3816 1.4767 1.3847 1.3856 1.0887 1.3853 1.0845 1.1003 1.103 1.101 1.4101 1.0865 1.4183 1.0887 1.102 1.1038 1.1009 1.0895 1.4083 1.0877 1.3943 1.0883 1.0895</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">5 5 7 10 4 4 5 3 3 7 1 1 3 8 8 9 1 1 4 3 3 6 6 6 11 2 2 6 2 2 9 4 4 16 7 7 18 5 5 5 26 26 27 9 9 20 12 12 18 10 10 10 31 31 32 13 13 16 11 11 21 15 15 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">7 23 23 11 5 8 8 7 12 12 3 14 14 9 10 10 4 13 13 6 22 22 11 15 15 6 17 17 9 19 19 16 24 24 18 25 25 26 27 28 27 28 28 20 29 29 18 30 30 31 32 33 32 33 33 16 35 35 21 34 34 21 36 36 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">108.4981 125.7514 125.7467 107.4796 107.6355 125.5387 126.7726 107.1196 133.6746 119.2043 109.1558 120.867 129.9746 126.3931 130.5756 103.0235 107.5878 130.3993 122.0129 126.1466 114.0396 119.8106 106.4374 133.3448 120.2172 112.6545 123.4341 123.9079 110.4039 128.1069 121.4891 118.6162 119.809 121.5748 117.114 121.1168 121.7691 112.4015 111.1549 111.8887 106.5419 107.6726 106.8593 118.2295 121.4976 120.2728 121.4583 119.9593 118.5823 111.9759 111.0399 111.6078 107.2405 108.0986 106.6183 121.5935 119.8045 118.6019 117.4867 121.0815 121.4318 121.2293 119.0407 119.73 121.3482 118.933 119.7188</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">7 7 23 23 5 5 23 23 11 11 10 10 5 5 8 8 4 4 8 8 4 4 5 5 3 3 12 12 3 3 7 7 1 1 1 3 3 3 9 9 10 10 8 8 10 10 8 8 9 9 1 1 4 4 6 6 15 15 6 6 11 11 2 2 2 6 6 6 2 2 9 9 4 4 24 24 7 7 25 25 9 9 29 29 12 12 30 30 11 11 34 34 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 5 7 7 7 7 10 10 11 11 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 12 12 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 14 3 14 4 13 4 13 6 17 9 19 7 12 7 12 1 14 1 14 6 22 6 22 1 13 1 13 16 24 16 24 26 27 28 26 27 28 3 22 3 22 11 15 11 15 2 17 2 17 18 25 18 25 2 19 2 19 20 29 20 29 31 32 33 31 32 33 21 34 21 34 18 30 18 30 16 35 16 35 21 36 21 36 13 35 13 35 20 37 20 37 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.5881 179.9392 -179.9172 0.6101 0.427 -179.6212 179.7562 -0.292 -0.262 -179.6082 0.3434 -179.7621 -0.2389 179.2851 -177.7291 1.795 0.5069 179.9162 177.9573 -2.6335 -72.1621 107.1826 110.8244 -69.831 -0.1175 179.9258 -179.7232 0.3202 -179.7918 0.157 -0.3129 179.6359 53.5747 172.8967 -67.7224 -125.7752 -6.4532 112.9277 178.0716 -1.2386 -3.1207 177.569 179.1924 -1.111 0.1219 179.8185 -178.9253 0.4172 0.0895 179.432 179.9293 0.0223 -0.1249 179.9681 -0.2831 179.8143 179.9722 0.0696 -179.7533 0.1436 -0.0901 179.8069 9.9056 -109.9398 131.2478 -169.3674 70.7873 -48.0251 -179.8957 0.142 -0.0117 -179.9739 0.1294 -179.9538 -179.8185 0.0982 -0.0682 -179.9912 179.8382 -0.0849 0.0575 179.9962 -179.8408 0.0979 0.0673 179.9912 -179.8505 0.0734 -0.022 -179.9836 179.9401 -0.0215 -0.0006 179.9607 -179.9388 0.0224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">213</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 11112 LenP2D= 36102.</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= 242 RedAO= T EigKep= 5.63D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 18 out of a maximum of 213</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="105">0.00033 0.00154 0.00788 0.01124 0.01480 0.01530 0.01545 0.01697 0.01741 0.01771 0.01807 0.01862 0.01943 0.01998 0.02028 0.02043 0.02072 0.02077 0.02081 0.02115 0.02141 0.02159 0.02175 0.02182 0.02192 0.02207 0.02284 0.02763 0.03330 0.07230 0.07278 0.07404 0.07425 0.07688 0.13455 0.15925 0.15958 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16019 0.16035 0.16039 0.16139 0.16381 0.21937 0.22002 0.22434 0.22689 0.22813 0.23261 0.23820 0.24152 0.24449 0.24555 0.24850 0.24899 0.25023 0.25616 0.28511 0.32826 0.33231 0.33361 0.33512 0.33539 0.33585 0.33664 0.33729 0.33824 0.34872 0.34879 0.34924 0.34961 0.34991 0.35034 0.35100 0.35234 0.35458 0.35511 0.35930 0.36243 0.36975 0.38362 0.41486 0.41524 0.41589 0.42029 0.42495 0.43067 0.43596 0.44440 0.45223 0.45556 0.46916 0.47023 0.47598 0.47896 0.48573 0.57245 0.60802</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.19263269D-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">0.00118444 0.00000230 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000205 0.00000056 0.00000056</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.63684 2.65553 1.92496 2.53704 2.71353 2.76894 2.67485 2.74563 2.71334 2.67961 2.83550 2.61412 2.79700 2.83797 2.66480 2.08517 2.70554 2.66062 2.84109 2.65539 2.66414 2.06899 2.66589 2.07056 2.09296 2.08321 2.08980 2.68096 2.07326 2.69260 2.06994 2.08191 2.08789 2.08899 2.07003 2.68030 2.06845 2.68123 2.07092 2.07120 1.92340 2.17440 2.18537 1.86625 1.86024 2.25022 2.16712 1.87305 2.33561 2.07101 1.89862 2.11695 2.26641 2.17604 2.28853 1.81237 1.86878 2.26936 2.14432 2.27424 2.00045 2.00785 1.84811 2.33497 2.09938 1.95495 2.09787 2.22145 1.94172 2.22103 2.12028 2.07618 2.10267 2.10418 2.04646 2.12530 2.11133 1.95101 1.92948 1.95063 1.86436 1.87940 1.88537 2.06797 2.12307 2.09213 2.11633 2.08579 2.08106 1.89820 1.96404 1.94152 1.89030 1.91111 1.85746 2.11111 2.08603 2.08593 2.05857 2.10171 2.12290 2.10914 2.08803 2.08600 2.11095 2.08788 2.08435 -0.03316 -3.12708 3.10240 0.00848 0.01693 -3.08381 -3.11858 0.06386 -0.03115 -3.03984 0.05010 -3.11012 -0.02462 3.02231 -3.05462 -0.00769 0.03513 3.12365 3.07183 -0.12283 -0.70901 2.39148 2.56193 -0.62076 0.00513 3.10949 -3.05866 0.04569 -3.07548 0.04766 -0.03691 3.08624 1.38064 -2.82809 -0.72737 -1.70215 0.37230 2.47302 2.92266 -0.17769 -0.35888 2.82395 3.06039 -0.12367 0.02723 3.12636 -3.02071 -0.02356 0.00247 2.99962 3.07679 -0.05008 -0.01831 3.13801 -0.04797 3.11101 3.12912 0.00491 -3.10692 0.02823 -0.01263 3.12252 0.21832 -1.87611 2.32456 -2.76825 1.42051 -0.66201 -3.11802 0.02301 0.00321 -3.13894 0.00338 -3.14006 -3.11975 0.01999 -0.01685 3.14090 3.11014 -0.01530 0.01252 -3.13350 -3.12274 0.01441 0.02463 -3.13312 -3.11511 0.01032 -0.00337 3.14045 3.13878 -0.00058 -0.00456 3.13481 3.14146 -0.00235</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="203">-0.00002 -0.00004 0.00000 -0.00009 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00006 0.00000 -0.00003 0.00009 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00007 -0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00008 -0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -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 -0.00001 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="203">0.00005 -0.00008 0.00002 -0.00026 -0.00006 -0.00014 0.00002 0.00002 -0.00006 0.00010 0.00010 0.00002 -0.00008 0.00036 0.00006 0.00001 0.00003 -0.00001 0.00003 -0.00004 -0.00009 -0.00002 -0.00008 0.00001 -0.00003 -0.00006 0.00003 0.00003 0.00000 0.00009 0.00001 -0.00001 0.00006 -0.00007 0.00000 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00009 0.00006 0.00013 -0.00012 -0.00001 -0.00005 0.00005 -0.00009 0.00002 0.00008 0.00045 -0.00042 -0.00006 0.00003 -0.00002 -0.00001 -0.00024 0.00022 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00056 -0.00055 0.00001 0.00003 -0.00003 -0.00007 -0.00007 0.00015 -0.00002 -0.00003 0.00005 -0.00013 -0.00012 -0.00003 0.00025 0.00000 0.00005 0.00005 0.00002 -0.00008 0.00004 0.00010 -0.00014 0.00020 -0.00024 -0.00010 -0.00008 0.00027 -0.00005 0.00001 0.00010 -0.00012 0.00004 0.00020 -0.00024 -0.00004 -0.00011 0.00015 -0.00001 -0.00019 0.00019 -0.00035 -0.00062 0.00106 0.00079 0.00029 0.00030 -0.00113 -0.00112 -0.00019 0.00011 0.00006 0.00043 -0.00009 -0.00016 -0.00079 -0.00085 0.00027 0.00057 0.00094 0.00124 0.00117 0.00036 0.00035 -0.00046 -0.00012 -0.00013 -0.00006 -0.00007 0.00023 0.00039 0.00015 0.00032 -0.00401 -0.00386 -0.00390 -0.00434 -0.00419 -0.00423 -0.00108 -0.00027 -0.00145 -0.00064 -0.00051 -0.00086 -0.00019 -0.00054 0.00052 0.00030 0.00024 0.00002 -0.00009 -0.00016 -0.00008 -0.00015 0.00009 -0.00026 0.00038 0.00003 0.00031 0.00061 -0.00008 0.00022 0.00216 0.00227 0.00257 0.00245 0.00256 0.00286 -0.00040 -0.00031 0.00001 0.00010 -0.00010 -0.00008 -0.00026 -0.00025 0.00014 0.00005 0.00021 0.00012 0.00008 0.00010 -0.00022 -0.00019 -0.00006 0.00003 -0.00007 0.00002 -0.00001 0.00000 -0.00010 -0.00009 -0.00003 -0.00005 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="203">-0.00009 -0.00003 0.00000 -0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00007 -0.00001 0.00012 0.00003 -0.00010 0.00014 -0.00002 0.00002 -0.00005 0.00006 0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00012 0.00011 -0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00009 0.00004 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00003 -0.00002 0.00030 -0.00031 -0.00001 0.00006 -0.00002 0.00003 0.00019 -0.00017 0.00004 -0.00004 -0.00003 -0.00001 0.00006 -0.00002 0.00015 -0.00010 -0.00005 0.00008 -0.00005 -0.00002 -0.00003 -0.00013 0.00014 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00007 -0.00003 0.00012 -0.00015 0.00017 0.00012 -0.00022 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00012 -0.00001 -0.00007 0.00017 -0.00011 0.00015 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00024 -0.00118 0.00114 0.00021 0.00026 -0.00038 -0.00114 -0.00177 0.00028 0.00048 -0.00063 -0.00013 0.00003 0.00039 0.00030 0.00067 0.00013 0.00118 -0.00008 0.00097 0.00019 0.00030 0.00048 0.00059 -0.00017 0.00041 -0.00047 0.00011 -0.00032 -0.00040 0.00008 0.00000 -0.00001 0.00026 -0.00004 -0.00118 -0.00091 -0.00120 -0.00005 -0.00016 -0.00032 -0.00043 -0.00072 -0.00040 -0.00050 -0.00018 0.00037 0.00014 0.00014 -0.00009 0.00051 0.00051 -0.00022 -0.00021 0.00071 0.00025 0.00044 -0.00002 -0.00032 -0.00019 0.00005 0.00018 -0.00173 -0.00185 -0.00199 -0.00149 -0.00161 -0.00175 -0.00058 -0.00038 -0.00003 0.00017 -0.00014 -0.00011 -0.00006 -0.00003 0.00015 0.00016 0.00014 0.00016 -0.00002 0.00000 -0.00014 -0.00013 0.00003 0.00001 0.00000 -0.00002 0.00006 0.00009 -0.00014 -0.00012 -0.00004 -0.00006 -0.00005 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="203">-0.00004 -0.00011 0.00002 -0.00029 -0.00003 -0.00019 0.00006 -0.00001 0.00002 0.00008 0.00023 0.00005 -0.00018 0.00050 0.00004 0.00002 -0.00002 0.00005 0.00012 -0.00003 -0.00009 -0.00002 -0.00007 0.00001 -0.00016 0.00006 0.00000 -0.00002 -0.00001 0.00006 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00014 0.00015 0.00012 0.00004 0.00044 -0.00043 -0.00002 0.00001 0.00004 -0.00006 0.00021 -0.00009 0.00049 -0.00046 -0.00009 0.00002 0.00003 -0.00003 -0.00009 0.00012 -0.00005 0.00010 -0.00006 -0.00004 -0.00008 0.00042 -0.00041 -0.00001 0.00003 0.00000 -0.00005 -0.00008 0.00013 0.00000 0.00002 -0.00002 -0.00016 0.00000 -0.00018 0.00041 0.00012 -0.00017 0.00005 -0.00002 -0.00003 0.00003 0.00009 -0.00012 0.00008 -0.00024 -0.00017 0.00009 0.00016 0.00010 0.00001 0.00007 -0.00008 0.00003 0.00017 -0.00020 -0.00003 -0.00008 0.00011 -0.00001 -0.00015 0.00016 -0.00060 -0.00180 0.00220 0.00100 0.00055 -0.00008 -0.00227 -0.00290 0.00010 0.00059 -0.00057 0.00030 -0.00006 0.00023 -0.00048 -0.00019 0.00040 0.00175 0.00086 0.00221 0.00136 0.00066 0.00083 0.00013 -0.00029 0.00028 -0.00053 0.00004 -0.00009 -0.00001 0.00023 0.00032 -0.00402 -0.00361 -0.00394 -0.00551 -0.00510 -0.00543 -0.00113 -0.00043 -0.00178 -0.00108 -0.00124 -0.00126 -0.00069 -0.00071 0.00089 0.00044 0.00038 -0.00007 0.00042 0.00036 -0.00030 -0.00036 0.00081 -0.00001 0.00083 0.00001 -0.00001 0.00042 -0.00003 0.00040 0.00044 0.00042 0.00058 0.00096 0.00095 0.00111 -0.00098 -0.00068 -0.00002 0.00027 -0.00024 -0.00020 -0.00033 -0.00028 0.00029 0.00022 0.00035 0.00028 0.00006 0.00010 -0.00036 -0.00032 -0.00003 0.00005 -0.00007 0.00000 0.00005 0.00009 -0.00024 -0.00021 -0.00007 -0.00011 -0.00011 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.63679 2.65542 1.92497 2.53676 2.71350 2.76875 2.67490 2.74562 2.71335 2.67969 2.83573 2.61417 2.79682 2.83847 2.66483 2.08519 2.70551 2.66067 2.84121 2.65537 2.66406 2.06897 2.66582 2.07056 2.09280 2.08327 2.08980 2.68094 2.07325 2.69267 2.06995 2.08189 2.08787 2.08896 2.07002 2.68034 2.06844 2.68121 2.07091 2.07119 1.92340 2.17426 2.18552 1.86637 1.86028 2.25065 2.16669 1.87303 2.33561 2.07104 1.89856 2.11716 2.26632 2.17653 2.28807 1.81228 1.86880 2.26939 2.14429 2.27415 2.00057 2.00779 1.84821 2.33491 2.09934 1.95488 2.09830 2.22104 1.94170 2.22107 2.12028 2.07614 2.10259 2.10431 2.04646 2.12532 2.11131 1.95085 1.92948 1.95045 1.86477 1.87952 1.88520 2.06803 2.12305 2.09210 2.11636 2.08589 2.08094 1.89828 1.96379 1.94136 1.89040 1.91128 1.85755 2.11112 2.08610 2.08585 2.05860 2.10188 2.12270 2.10911 2.08795 2.08612 2.11094 2.08773 2.08452 -0.03376 -3.12888 3.10460 0.00947 0.01748 -3.08389 -3.12085 0.06096 -0.03106 -3.03925 0.04953 -3.10982 -0.02469 3.02254 -3.05511 -0.00788 0.03553 3.12540 3.07269 -0.12062 -0.70765 2.39214 2.56276 -0.62063 0.00484 3.10977 -3.05919 0.04573 -3.07557 0.04766 -0.03668 3.08656 1.37661 -2.83170 -0.73131 -1.70767 0.36720 2.46759 2.92153 -0.17812 -0.36065 2.82287 3.05915 -0.12493 0.02653 3.12564 -3.01982 -0.02312 0.00285 2.99955 3.07721 -0.04972 -0.01861 3.13765 -0.04717 3.11100 3.12995 0.00492 -3.10693 0.02865 -0.01266 3.12292 0.21876 -1.87568 2.32514 -2.76728 1.42146 -0.66090 -3.11900 0.02233 0.00319 -3.13867 0.00314 -3.14026 -3.12007 0.01971 -0.01656 3.14112 3.11049 -0.01502 0.01258 -3.13340 -3.12310 0.01409 0.02460 -3.13307 -3.11518 0.01032 -0.00332 3.14054 3.13854 -0.00079 -0.00463 3.13470 3.14135 -0.00250</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">0.000091 0.000020 0.007330 0.001184</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">-4.072252e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 7 23 10 11 4 5 8 7 12 14 8 9 10 13 22 11 15 17 19 16 24 18 25 26 27 28 20 29 18 30 31 32 33 35 21 34 21 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3954 1.4052 1.0186 1.3425 1.4359 1.4653 1.4155 1.4529 1.4358 1.418 1.5005 1.3833 1.4801 1.5018 1.4102 1.1034 1.4317 1.4079 1.5034 1.4052 1.4098 1.0949 1.4107 1.0957 1.1075 1.1024 1.1059 1.4187 1.0971 1.4249 1.0954 1.1017 1.1049 1.1054 1.0954 1.4184 1.0946 1.4188 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">5 5 7 10 4 4 5 3 3 7 1 1 3 8 8 9 1 1 4 3 3 6 6 6 11 2 2 6 2 2 9 4 4 16 7 7 18 5 5 5 26 26 27 9 9 20 12 12 18 10 10 10 31 31 32 13 13 16 11 11 21 15 15 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">7 23 23 11 5 8 8 7 12 12 3 14 14 9 10 10 4 13 13 6 22 22 11 15 15 6 17 17 9 19 19 16 24 24 18 25 25 26 27 28 27 28 28 20 29 29 18 30 30 31 32 33 32 33 33 16 35 35 21 34 34 21 36 36 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">110.2026 124.584 125.2125 106.9284 106.5838 128.9279 124.1666 107.318 133.8204 118.66 108.7829 121.2925 129.8559 124.678 131.123 103.8413 107.0734 130.0245 122.8605 130.3046 114.6173 115.0411 105.889 133.7838 120.2856 112.0105 120.1993 127.2797 111.2522 127.2559 121.4832 118.9566 120.474 120.5608 117.2535 121.7709 120.9701 111.7846 110.5512 111.7627 106.8201 107.6818 108.0237 118.4861 121.6428 119.8701 121.2567 119.5072 119.236 108.759 112.5311 111.2412 108.3064 109.4988 106.4244 120.9575 119.5209 119.5151 117.9473 120.4194 121.6334 120.8451 119.6354 119.5191 120.9484 119.6267 119.4247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">7 7 23 23 5 5 23 23 11 11 10 10 5 5 8 8 4 4 8 8 4 4 5 5 3 3 12 12 3 3 7 7 1 1 1 3 3 3 9 9 10 10 8 8 10 10 8 8 9 9 1 1 4 4 6 6 15 15 6 6 11 11 2 2 2 6 6 6 2 2 9 9 4 4 24 24 7 7 25 25 9 9 29 29 12 12 30 30 11 11 34 34 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 5 7 7 7 7 10 10 11 11 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 12 12 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 14 3 14 4 13 4 13 6 17 9 19 7 12 7 12 1 14 1 14 6 22 6 22 1 13 1 13 16 24 16 24 26 27 28 26 27 28 3 22 3 22 11 15 11 15 2 17 2 17 18 25 18 25 2 19 2 19 20 29 20 29 31 32 33 31 32 33 21 34 21 34 18 30 18 30 16 35 16 35 21 36 21 36 13 35 13 35 20 37 20 37 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-1.8998 -179.1685 177.7543 0.4856 0.97 -176.6895 -178.6814 3.659 -1.7849 -174.1698 2.8705 -178.1968 -1.4108 173.1655 -175.0171 -0.4408 2.0128 178.9721 176.0028 -7.0379 -40.6235 137.022 146.7878 -35.5668 0.2941 178.1605 -175.2484 2.618 -176.2121 2.7309 -2.1146 176.8284 79.1046 -162.0377 -41.6754 -97.5262 21.3314 141.6938 167.4562 -10.1811 -20.5621 161.8005 175.3473 -7.0857 1.56 179.1271 -173.0737 -1.3496 0.1414 171.8655 176.287 -2.8691 -1.0493 179.7946 -2.7486 178.2475 179.2853 0.2814 -178.0136 1.6172 -0.7236 178.9072 12.5089 -107.4929 133.1875 -158.6088 81.3894 -37.9302 -178.6497 1.3185 0.1839 -179.8479 0.1938 -179.9124 -178.7483 1.1455 -0.9655 179.9603 178.1977 -0.8764 0.7175 -179.5365 -178.9201 0.8259 1.4112 -179.5146 -178.4829 0.5913 -0.1933 179.9343 179.839 -0.0334 -0.2611 179.6115 179.9926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.245984"
                                 y3="1.793413"
                                 z3="0.195664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.245143"
                                 y3="-0.502378"
                                 z3="-1.918902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.217214"
                                 y3="0.805867"
                                 z3="0.567843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.186405"
                                 y3="-0.238578"
                                 z3="0.316931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.883804"
                                 y3="2.025863"
                                 z3="0.496114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.136761"
                                 y3="0.178232"
                                 z3="0.052717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.449218"
                                 y3="0.403102"
                                 z3="0.088345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.184061"
                                 y3="0.597663"
                                 z3="0.894148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.555303"
                                 y3="-0.073453"
                                 z3="0.388172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.076476"
                                 y3="-0.130273"
                                 z3="-1.428778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.19505"
                                 y3="-0.488524"
                                 z3="-0.832551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.111868"
                                 y3="-1.642065"
                                 z3="0.271996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.619074"
                                 y3="-0.329099"
                                 z3="-0.186984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.369921"
                                 y3="3.399612"
                                 z3="0.67012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.282194"
                                 y3="0.011777"
                                 z3="1.55999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.26573"
                                 y3="-2.359541"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.148664"
                                 y3="-0.014734"
                                 z3="-2.245137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.505403"
                                 y3="-1.709189"
                                 z3="-0.227023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.541442"
                                 y3="-0.809755"
                                 z3="-0.870537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.653285"
                                 y3="-0.315188"
                                 z3="1.519661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.266289"
                                 y3="-0.715827"
                                 z3="0.333217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.435301"
                                 y3="0.807101"
                                 z3="1.943211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.949585"
                                 y3="2.497303"
                                 z3="0.088192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.159857"
                                 y3="-2.139467"
                                 z3="0.449869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.566048"
                                 y3="0.171025"
                                 z3="-0.35802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.606293"
                                 y3="4.047482"
                                 z3="-0.187273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.271789"
                                 y3="3.403714"
                                 z3="0.773503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.777497"
                                 y3="3.87894"
                                 z3="1.573616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.819756"
                                 y3="0.31971"
                                 z3="2.49375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.232828"
                                 y3="-3.447006"
                                 z3="-0.040209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.064108"
                                 y3="-0.10243"
                                 z3="-3.322849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.871911"
                                 y3="-0.808158"
                                 z3="-1.988853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.660475"
                                 y3="0.944896"
                                 z3="-2.074569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.018049"
                                 y3="-1.123064"
                                 z3="-1.796644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.383605"
                                 y3="-2.319023"
                                 z3="-0.436332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.238466"
                                 y3="-0.252682"
                                 z3="2.435152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.327287"
                                 y3="-0.963367"
                                 z3="0.330285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.316211 0.000000 2.286848 4.459072 0.000000 2.294864 4.970629 1.446773 0.000000 1.414156 5.410407 1.392077 2.291586 0.000000 4.673082 2.361995 2.490076 3.359609 3.568495 0.000000 1.409179 6.105299 2.318185 1.434818 2.291321 4.591627 0.000000 3.699041 3.656692 1.453752 2.579067 2.544455 1.338494 3.726646 0.000000 6.097309 2.367016 3.877805 4.745117 4.911665 1.479235 6.030860 2.515790 0.000000 5.002303 1.320782 3.181803 3.702111 4.137317 1.514476 4.802922 2.592736 2.343388 0.000000 6.910237 1.443147 4.806727 5.508524 5.820846 2.337695 6.766782 3.636942 1.439349 2.229840 0.000000 3.618640 5.008240 2.623033 1.406183 3.681839 3.730302 2.450498 3.267223 4.925091 3.917102 5.542027 0.000000 2.556727 7.081458 3.664773 2.485961 3.673441 5.783120 1.407298 5.009774 7.201933 5.832742 7.842366 2.867163 0.000000 2.514875 5.915847 2.600249 3.745372 1.477004 4.128187 3.693374 3.211848 5.248720 4.780201 6.181794 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6671761 0.1784245 0.1632609</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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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.15912 0.83114 0.82393 0.73727 0.98939 0.98347 1.15250 0.15691 0.15635 0.45926 1.15985 0.83018 0.89257 0.77871 0.92509 0.85347 1.11459 -0.04615 0.27029 0.26701 1.17418 0.81386 0.73855 0.42907 0.90632 0.89746 0.86115 -0.13483 -0.04862 0.22613 1.17429 0.81380 0.74952 0.44383 0.88543 0.93371 0.81516 -0.10462 -0.05766 0.21446 1.17436 0.81401 0.75448 0.35674 0.79417 0.94454 0.82758 -0.03882 -0.02128 0.21072 1.17439 0.81368 0.75610 0.42953 0.91527 0.79113 0.89993 -0.12412 0.18325 -0.11441 1.17432 0.81391 0.75871 0.31142 0.95493 0.80550 0.83467 -0.05398 0.01682 0.19277 1.17433 0.81381 0.74737 0.60249 0.92584 0.75846 0.94188 0.06116 0.23313 0.15329 1.17429 0.81375 0.75070 0.44087 0.89889 0.80436 0.92845 -0.07168 0.19841 -0.11932 1.17446 0.81373 0.77183 0.39124 0.90274 0.75209 0.88459 -0.03496 0.19424 0.14946 1.17439 0.81379 0.76532 0.39112 0.92479 0.80610 0.85262 -0.06058 0.19954 0.13562 1.17432 0.81398 0.74935 0.54293 0.94211 0.92032 0.77804 0.17392 0.09003 0.24061 1.17430 0.81411 0.74652 0.52185 0.92040 0.92934 0.80149 0.14875 0.05732 0.25137 1.17412 0.81432 0.72149 0.70975 0.94048 0.89071 0.93192 0.24901 0.17495 0.20751 1.17433 0.81400 0.75045 0.54657 0.91966 0.78058 0.93618 0.09891 0.23541 0.15279 1.17436 0.81413 0.75227 0.51484 0.90539 0.94095 0.77999 -0.03725 0.16587 0.24362 1.17412 0.81421 0.72195 0.74136 0.90624 0.92993 0.92601 0.16028 0.21618 0.21595 1.17437 0.81414 0.75332 0.52393 0.92491 0.91955 0.77743 0.08511 0.00284 0.24368 1.17434 0.81405 0.75134 0.54782 0.92084 0.78002 0.93625 0.08345 0.23036 0.10740 1.17437 0.81411 0.75301 0.51545 0.91046 0.78232 0.93008 0.04414 0.22410 0.11177 1.17439 0.81412 0.75586 0.52014 0.93443 0.77448 0.90887 0.15000 0.22862 -0.03806 0.51517 0.25088 0.50146 0.20174 0.51781 0.22521 0.51991 0.24433 0.50965 0.25048 0.50740 0.23055 0.50936 0.24712 0.52112 0.24228 0.51917 0.25313 0.50780 0.23930 0.50602 0.22542 0.50821 0.25479 0.51599 0.22637 0.51890 0.25530 0.51962 0.25335 0.51897 0.25167</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4188 3.3641 2.2180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2844</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.5437 -110.8785 -125.8274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4043 -9.1186 1.4236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2062 3.8713 -11.0775 9.4043 -9.1186 1.4236</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.0832 18.5976 30.5949 50.4239 14.9456 6.2763 -12.4084 9.3294 4.4229 2.0461</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6167.3540 -1321.2729 -920.1614 102.5726 -75.9385 -102.5818 -108.1631 -40.2816 -121.1039 -1311.9600 -1360.4060 -411.7545 -7.5718 17.7886 -38.6339</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.33954"
                                 y3="1.805097"
                                 z3="0.548501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.293543"
                                 y3="-0.924698"
                                 z3="-1.887827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.22121"
                                 y3="0.954285"
                                 z3="0.442495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.173845"
                                 y3="-0.117545"
                                 z3="0.141423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.988563"
                                 y3="2.11217"
                                 z3="0.714564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.160827"
                                 y3="0.16184"
                                 z3="-0.125599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.491204"
                                 y3="0.449223"
                                 z3="0.211882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.221575"
                                 y3="0.877019"
                                 z3="0.595467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.566972"
                                 y3="-0.039582"
                                 z3="0.290221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.105029"
                                 y3="-0.432486"
                                 z3="-1.503653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.199769"
                                 y3="-0.733365"
                                 z3="-0.790529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.04438"
                                 y3="-1.511511"
                                 z3="-0.083944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.662583"
                                 y3="-0.310397"
                                 z3="0.013452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.542084"
                                 y3="3.502323"
                                 z3="1.060364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.289721"
                                 y3="0.262429"
                                 z3="1.460143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.208711"
                                 y3="-2.282997"
                                 z3="-0.275489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.035513"
                                 y3="-0.361266"
                                 z3="-2.480595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.503238"
                                 y3="-1.688585"
                                 z3="-0.242202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.547438"
                                 y3="-1.125291"
                                 z3="-0.722008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.65345"
                                 y3="-0.122159"
                                 z3="1.531251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.272585"
                                 y3="-0.80923"
                                 z3="0.455276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.625406"
                                 y3="1.455004"
                                 z3="1.444228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.101352"
                                 y3="2.473335"
                                 z3="0.652109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.056439"
                                 y3="-1.983357"
                                 z3="-0.09152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.659308"
                                 y3="0.141373"
                                 z3="0.068092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.534501"
                                 y3="4.16439"
                                 z3="0.172522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.514173"
                                 y3="3.490846"
                                 z3="1.458517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.198095"
                                 y3="3.966617"
                                 z3="1.819992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.82227"
                                 y3="0.777385"
                                 z3="2.308662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.119096"
                                 y3="-3.360372"
                                 z3="-0.451716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.355035"
                                 y3="-0.54128"
                                 z3="-3.494899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.819022"
                                 y3="-1.111854"
                                 z3="-2.272128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.531423"
                                 y3="0.6261"
                                 z3="-2.445995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.013102"
                                 y3="-1.657189"
                                 z3="-1.557679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.388378"
                                 y3="-2.313674"
                                 z3="-0.402564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.235879"
                                 y3="0.110293"
                                 z3="2.429975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.325856"
                                 y3="-1.10099"
                                 z3="0.53761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.717075 0.000000 2.285266 4.616759 0.000000 2.284975 4.972615 1.465257 0.000000 1.395353 5.859303 1.415467 2.309643 0.000000 4.838182 2.359885 2.573868 3.356992 3.798462 0.000000 1.405244 6.305532 2.336909 1.435836 2.296957 4.673101 0.000000 3.680363 3.702159 1.452927 2.633125 2.534658 1.383333 3.756976 0.000000 6.193257 2.366872 3.919347 4.743792 5.055986 1.480108 6.078368 2.536576 0.000000 5.382593 1.342545 3.334968 3.681912 4.578872 1.501789 4.984559 2.627089 2.347261 0.000000 7.141383 1.435938 4.890150 5.488488 6.105830 2.323965 6.868221 3.658410 1.431708 2.233162 0.000000 3.616258 4.734545 2.652339 1.417989 3.711037 3.615963 2.454647 3.361729 4.855012 3.619205 5.348446 0.000000 2.551869 7.237397 3.691415 2.499477 3.675700 5.844180 1.410151 5.060009 7.239917 5.965053 7.914662 2.882213 0.000000 2.524565 6.557619 2.641443 3.787746 1.500483 4.457697 3.720271 3.196693 5.479283 5.391114 6.622086 5.167231 5.036901 0.000000 6.867170 3.689247 4.675764 5.633290 5.642491 2.656480 6.897390 3.246368 1.407940 3.746982 2.462767 5.829554 8.103097 5.831215 0.000000 4.172360 5.892318 3.865962 2.435969 4.667597 5.009247 2.789688 4.744589 6.221853 4.851920 6.613263 1.409804 2.467465 6.167016 7.191748 0.000000 4.978468 2.468468 3.417749 3.392174 4.487909 2.692745 4.455123 3.325899 3.814948 1.503438 3.669037 3.332048 5.256675 5.453024 5.193804 4.315637 0.000000 3.766327 7.034759 4.269108 2.835737 4.656687 5.959807 2.408449 5.441311 7.279461 5.884021 7.781352 2.470301 1.410727 6.116424 8.211861 1.424863 5.170372 0.000000 8.509159 2.545469 6.241635 6.851037 7.433989 3.671723 8.244453 4.945511 2.474999 3.597378 1.405174 6.633879 9.275206 7.853276 2.875657 7.854776 4.967877 9.080873 0.000000 8.280580 4.231232 6.070894 6.967324 7.055178 3.876110 8.270587 4.638488 2.429067 4.679556 2.806675 7.028519 9.440743 7.193278 1.418704 8.351473 6.175635 9.457472 2.468743 0.000000 9.000672 3.791854 6.729006 7.485069 7.831096 4.264616 8.857028 5.326893 2.817791 4.620375 2.419577 7.370341 9.957490 8.086738 2.467785 8.639351 6.082427 9.840044 1.418355 1.418844 0.000000 4.079912 4.421340 2.159670 3.464970 2.792330 2.103165 4.413246 1.103422 2.708357 3.533080 4.050981 4.273555 5.755570 3.006140 2.919087 5.624102 4.374915 6.247334 5.170381 4.326680 5.263180 0.000000 1.018643 7.674150 3.262923 3.269364 2.144346 5.799859 2.159424 4.608593 7.135282 6.340150 8.103734 4.544437 2.910675 2.788430 7.756867 4.927468 5.863433 4.275849 9.467834 9.173660 9.934016 4.899662 0.000000 4.469291 3.945866 2.990328 2.187261 4.276911 3.085336 3.455080 3.207338 4.129539 3.011854 4.490702 1.094862 3.976693 5.626311 5.132282 2.180803 3.062866 3.462661 5.704142 6.220955 6.460194 4.124251 5.448539 0.000000 2.894839 8.258932 4.527441 3.495836 4.216200 6.822915 2.194567 5.950133 8.231268 6.968210 8.943469 3.977794 1.095693 5.406675 9.057460 3.464252 6.194798 2.186669 10.315346 10.419370 10.979975 6.566354 2.864673 5.072115 0.000000 2.994293 6.693114 3.236636 4.329515 2.170620 4.834674 4.199132 3.750933 5.874463 5.559492 6.879592 5.704526 5.462044 1.107544 6.336907 6.676264 5.455966 6.575920 8.109926 7.649274 8.435239 3.690963 3.111012 6.171957 5.762778 0.000000 3.413587 6.211144 2.822471 4.184464 2.151288 4.049362 4.434894 2.849259 4.829316 5.175790 6.057684 5.453833 5.809214 1.102387 4.989218 6.603376 5.530324 6.755116 7.189112 6.305825 7.278992 2.333130 3.814901 5.715205 6.294813 1.774405 0.000000 2.755314 7.605767 3.453397 4.415718 2.169067 5.435440 4.078016 4.110947 6.410592 6.427235 7.618504 5.801594 5.256438 1.105873 6.630734 6.668588 6.473205 6.445746 8.825617 7.984055 8.971189 3.797573 2.686304 6.352909 5.448086 1.787073 1.786789 0.000000 6.490166 4.559293 4.456860 5.518966 5.240888 3.010799 6.660640 3.115859 2.192422 4.352751 3.468408 5.886245 7.904067 5.294442 1.097121 7.239924 5.692138 8.139471 3.972574 2.183293 3.457807 2.456140 7.318261 5.331693 8.795557 5.917461 4.383774 5.967752 0.000000 5.266033 6.106684 4.797693 3.429467 5.708505 5.552484 3.884822 5.496559 6.626424 5.246172 6.851571 2.169921 3.449795 7.202079 7.606105 1.095365 4.755993 2.180509 7.990269 8.650472 8.817668 6.387781 6.017923 2.506086 4.357189 7.715094 7.574550 7.726169 7.748584 0.000000 5.958561 2.547058 4.497148 4.449452 5.500257 3.534949 5.432760 4.331337 4.412652 2.130584 3.929761 4.281723 6.126853 6.379671 5.814703 5.108666 1.101701 5.958118 5.060260 6.626781 6.313317 5.334156 6.793008 3.956620 7.023763 6.258087 6.445920 7.422108 6.442627 5.410900 0.000000 4.776773 3.141779 3.435093 2.940990 4.547800 3.185857 3.968353 3.641642 4.379538 2.180382 4.299892 2.539562 4.543036 5.737504 5.718415 3.326974 1.104865 4.245782 5.585870 6.737443 6.681167 4.741986 5.672604 2.360283 5.520469 5.858923 5.932579 6.666196 6.149135 3.695954 1.788613 0.000000 4.271131 3.270620 2.987790 3.153615 3.784283 2.909207 3.981947 3.143320 4.186891 2.164853 4.302384 3.526713 4.898203 4.646359 5.476433 4.510190 1.105448 5.098018 5.642192 6.577331 6.645604 4.142362 5.074931 3.553654 5.731562 4.514676 4.842755 5.668818 5.820387 5.154140 1.802438 1.770149 0.000000 9.283860 2.835762 7.048911 7.543849 8.270095 4.494413 8.938207 5.832408 3.466257 4.095834 2.174890 7.211184 9.894503 8.743293 3.970167 8.344691 5.293365 9.606883 1.094579 3.468019 2.199625 6.160282 10.247813 6.252627 10.944327 8.930593 8.133294 9.748704 5.067099 8.381924 5.166785 5.900974 6.061705 0.000000 4.697503 7.946519 5.362739 3.930919 5.691644 7.006922 3.407406 6.530556 8.302953 6.849496 8.740948 3.453593 2.170937 7.124603 9.242045 2.183584 6.064921 1.095411 10.011730 10.458522 10.800712 7.333428 5.067961 4.355634 2.514394 7.559657 7.804739 7.386455 9.182599 2.499526 6.759490 5.081206 6.033895 10.485993 0.000000 8.941482 5.326533 6.808553 7.758440 7.690429 4.810370 9.010925 5.394120 3.424043 5.729918 3.902454 7.870972 10.197848 7.702108 2.179736 9.184686 7.219670 10.258016 3.454797 1.095884 2.178602 4.902694 9.794317 7.094686 11.148298 8.207913 6.740546 8.396861 2.507037 9.495013 7.703980 7.763069 7.569868 4.367494 11.259384 0.000000 10.092836 4.708861 7.822493 8.565573 8.915451 5.358368 9.944039 6.417017 3.913693 5.645412 3.416360 8.403315 11.029305 9.130621 3.453707 9.641900 7.079814 10.873024 2.179449 2.177699 1.096030 6.312701 11.023410 7.461411 12.058526 9.467984 8.289694 9.999144 4.352015 9.761695 7.226694 7.677501 7.675090 2.534347 11.814305 2.497259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6260199 0.1794421 0.1559732</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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 11069 LenP2D= 35818.</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= 242 RedAO= T EigKep= 6.08D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37.</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">-841.654192821612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.771367840959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117175019347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.904764824206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133396983247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.932551595150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027786770944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.975454257828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042902662678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976939566600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001485308772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977241259843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301693243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977294208893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052949050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977304588957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010380064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977365388736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060799779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371435698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006046962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977369923812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001511886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371713850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001790038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371760685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371762417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371762576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371762609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.977371762654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-841.977371763</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.384210374520e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.973536642523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784431157426e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   402653184 MDV=   402531411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531411 LenY=   402472406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.34505466e+00 1.32353432e+00 8.72613188e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018279407 -0.022121109 0.002966018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011667331 -0.003638215 -0.007473852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009373491 -0.002060203 -0.001722542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006454962 0.009851545 -0.000571221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012750265 -0.002886245 -0.000688760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030084690 -0.014765590 -0.018893438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659024 0.007855496 0.000205773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015984032 0.012865521 0.018683088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003924017 -0.003335818 -0.016784784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004292724 0.004721272 0.012894940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020455533 0.005446126 0.004422434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012623491 0.002827719 0.003059471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002192238 0.016524274 0.001375760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009157077 0.010714919 0.002700069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661699 0.001448296 0.009297751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009320275 -0.011655585 -0.002201033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009376082 -0.001212697 -0.014150924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003849612 -0.016877589 -0.001673033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004921677 -0.002543078 -0.006722452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877748 0.002927802 0.013660229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011531973 -0.003864839 -0.005428320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006369059 0.000978490 0.001182678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009866000 0.011303074 -0.001993845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003708473 -0.003229064 0.000611886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007223530 0.002623241 -0.001342409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784135 0.002714872 -0.003142922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291228 -0.001610191 -0.000142124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002320470 0.002836010 0.003098331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002255234 0.001788531 0.006457987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000412447 -0.004716655 -0.000187327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003693416 -0.000724084 0.000501417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619872 0.000087523 0.000717705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738527 0.001726682 0.001492725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479173 -0.001220866 -0.004050709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003785502 -0.002006153 -0.000903365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003300134 0.000120625 0.004031992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004364482 -0.000894037 0.000712806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030084690</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008139396</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988904839863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989240052897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335213034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989236197457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003855440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989241265414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005067957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989346370586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105105172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989351054892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004684305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989350091136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000963756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989351172978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001081842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989351201467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989351202039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989351202179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989351202145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-841.989351202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.376625456903e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.938198123995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.767193854953e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   402653184 MDV=   402531411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531411 LenY=   402472406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-14.061766 -13.974824 -9.965022 -9.950862 -9.930916 -9.927306 -9.922990 -9.919411 -9.917028 -9.916926 -9.914385 -9.910728 -9.910364 -9.908257 -9.905553 -9.900326 -9.897292 -9.895547 -9.895006 -9.891846 -9.877728 -0.917694 -0.858345 -0.775694 -0.754074 -0.750917 -0.710529 -0.702493 -0.675971 -0.670361 -0.660319 -0.639660 -0.623551 -0.593753 -0.565382 -0.540840 -0.534766 -0.523446 -0.506519 -0.493107 -0.471176 -0.454147 -0.430266 -0.425365 -0.420265 -0.409792 -0.402400 -0.398832 -0.393247 -0.383544 -0.375473 -0.372548 -0.370516 -0.369899 -0.357869 -0.354470 -0.335124 -0.333568 -0.322810 -0.321284 -0.308464 -0.301515 -0.297527 -0.293216 -0.281433 -0.267136 -0.245236 -0.213631 -0.210964 -0.195586 -0.187812 -0.180632 -0.097965 -0.052773 -0.032393 -0.021770 0.003170 0.017143 0.036826 0.058299 0.071923 0.093512 0.099007 0.107180 0.109651 0.116042 0.123094 0.127676 0.128077 0.135838 0.136802 0.140913 0.142273 0.153538 0.159663 0.162120 0.166338 0.175183 0.179040 0.184591 0.196865 0.200663 0.205725 0.212196 0.222212 0.227113 0.231498 0.233243 0.236034 0.243722 0.249786 0.263465 0.264373 0.267721 0.272233 0.280608 0.284082 0.290046 0.295732 0.298081 0.310655 0.320712 0.326340 0.330418 0.337765 0.343031 0.344622 0.352464 0.360414 0.360916 0.364472 0.369738 0.373581 0.379847 0.385340 0.388242 0.391660 0.397886 0.401399 0.405086 0.411221 0.412796 0.420786 0.423159 0.430034 0.437466 0.442360 0.448114 0.455976 0.467980 0.475311 0.479297 0.488292 0.492289 0.521579 0.524014 0.534237 0.536112 0.551053 0.558286 0.571036 0.578944 0.591887 0.602253 0.610246 0.613062 0.618309 0.624653 0.632708 0.647161 0.647702 0.655815 0.679186 0.696233 0.706719 0.711662 0.730936 0.760062 0.779702 0.804349 0.811921 0.838886 0.860257 0.871884 0.901035 0.908896 0.923400 0.930048 0.934188 0.952655 0.957114 0.975575 0.989774 0.995418 1.016956 1.030819 1.046934 1.065118 1.083202 1.089228 1.091601 1.127182 1.135979 1.136929 1.149267 1.162684 1.187793 1.199611 1.208081 1.219203 1.227005 1.257308 1.271940 1.295358 1.321037 1.331216 1.414328 1.444064 1.468773 1.480402 1.509458 22.290683 22.411320 22.481571 22.524129 22.557602 22.575525 22.585446 22.595708 22.610687 22.622185 22.655168 22.672715 22.679815 22.695217 22.705761 22.753550 22.776227 22.788407 22.815712 31.488761 31.580928</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">22.044674 22.046518 15.955933 15.953662 15.954613 15.953683 15.955715 15.953155 15.952399 15.955251 15.953373 15.952604 15.956474 15.954406 15.956128 15.954851 15.951986 15.956264 15.956406 15.954804 15.954789 1.820603 1.741733 1.548050 1.582666 1.571899 1.606405 1.548550 1.639910 1.547274 1.644425 1.618439 1.612060 1.535574 1.573779 1.560190 1.513765 1.615039 1.431479 1.297938 1.317435 1.359566 1.361052 1.328353 1.256078 1.155500 1.295527 1.333232 1.268875 1.341663 1.274744 1.013463 1.082525 1.231645 1.378211 1.384940 1.032305 1.203466 1.477697 1.456573 1.384073 1.177339 1.412138 1.466257 1.140291 1.233699 1.182773 1.252284 1.253950 1.834740 1.311979 1.391435 1.511469 1.438177 1.436232 1.577793 1.549125 1.640687 1.264418 1.650508 1.167522 1.326062 1.149818 1.403556 1.325729 1.324388 1.215463 1.418433 1.323455 1.011194 1.278847 1.177016 1.231958 1.219779 1.346000 1.220679 1.210322 1.302788 1.315385 1.289640 1.278072 1.568175 1.221805 1.517263 1.695306 1.349888 1.247901 1.117219 1.388192 1.271250 1.318420 1.321976 1.563224 1.385957 1.489330 1.557126 1.373337 1.619513 1.689415 1.552403 1.520648 1.512564 1.910759 1.661920 1.682697 1.472507 1.432752 1.556561 1.678999 1.736382 1.660100 1.894162 1.708645 1.660407 2.222960 1.575059 2.087506 1.972858 2.221783 2.027418 1.823699 1.892266 1.895361 1.951639 2.008504 2.150567 2.060843 2.175681 1.933653 1.763023 1.908786 1.957722 2.091346 2.063291 2.019578 2.074390 1.880368 2.419131 2.048281 1.947234 1.712335 2.652371 2.117736 2.206005 1.946756 2.069099 2.331924 2.534064 2.388941 2.462876 2.445334 2.421955 2.220736 2.719432 2.759634 2.776990 2.298338 2.775708 2.500598 2.820146 2.320473 2.646032 2.211317 2.633267 2.849636 2.686122 2.935572 2.962250 2.911140 2.890669 2.860923 2.890181 2.880155 2.794527 2.891214 2.808883 2.971388 2.649468 2.911248 2.789627 2.743034 2.723422 2.739365 2.682365 2.815184 2.701983 2.684828 2.846844 2.914298 2.679592 2.866910 2.821084 2.680048 2.745101 2.715647 2.619683 2.931615 3.632013 3.044409 3.061950 4.103059 57.411762 57.407653 57.412040 57.412398 57.412302 57.404874 57.410059 57.406631 57.399733 57.396988 57.403022 57.388303 57.395956 57.398053 57.398555 57.394151 57.394383 57.380934 57.384333 80.072471 80.066532</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.376625456903D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8559.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T11:30:09.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.449340 -0.045621 0.136736 0.132069 0.183501 0.275251 0.190917 -0.411752 0.181287 0.000569 -0.002701 -0.425614 -0.365434 -0.814268 -0.408876 -0.254180 -0.806231 -0.219299 -0.345861 -0.259820 -0.222864 0.233944 0.296804 0.256981 0.235755 0.239872 0.262055 0.243523 0.236602 0.227703 0.252899 0.268561 0.237000 0.257640 0.225802 0.227031 0.229362</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.92731 -9.92299 -9.91941 -9.91703 -9.91693 -9.91438 -9.91073 -9.91036 -9.90826 -9.90555 -9.90033 -9.89729 -9.89555 -9.89501 -9.89185 -9.87773 -0.91769 -0.85834 -0.77569 -0.75407 -0.75092 -0.71053 -0.70249 -0.67597 -0.67036 -0.66032 -0.63966 -0.62355 -0.59375 -0.56538 -0.54084 -0.53477 -0.52345 -0.50652 -0.49311 -0.47118 -0.45415 -0.43027 -0.42537 -0.42026 -0.40979 -0.40240 -0.39883 -0.39325 -0.38354 -0.37547 -0.37255 -0.37052 -0.36990 -0.35787 -0.35447 -0.33512 -0.33357 -0.32281 -0.32128 -0.30846 -0.30151 -0.29753 -0.29322 -0.28143 -0.26714 -0.24524 -0.21363 -0.21096 -0.19559 -0.18781 -0.18063</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.15913 0.83112 0.82622 0.74053 0.98906 0.99519 1.13773 0.14944 0.17361 0.44284 1.15988 0.83016 0.89355 0.78391 0.91945 0.88527 1.07719 -0.02145 0.27416 0.26778 1.17424 0.81387 0.73961 0.46069 0.90731 0.88344 0.84842 -0.13753 -0.09293 0.20420 1.17431 0.81380 0.74743 0.47605 0.88460 0.92387 0.81344 -0.11929 -0.06112 0.21231 1.17440 0.81400 0.75784 0.36543 0.80647 0.93348 0.80871 -0.00017 -0.01575 0.19461 1.17438 0.81376 0.74938 0.46771 0.90125 0.82489 0.87058 -0.11241 0.11516 -0.05200 1.17432 0.81392 0.75870 0.32152 0.96020 0.80439 0.83150 -0.07069 0.01860 0.19496 1.17438 0.81381 0.74899 0.60277 0.91943 0.81654 0.86369 0.04480 0.21163 0.18511 1.17431 0.81378 0.74873 0.45543 0.88957 0.82562 0.90697 -0.06589 0.14815 -0.06873 1.17449 0.81379 0.76740 0.43047 0.88441 0.76491 0.87551 -0.00885 0.19101 0.12167 1.17439 0.81381 0.76386 0.40240 0.91720 0.82344 0.84139 -0.05418 0.18109 0.15826 1.17437 0.81398 0.75014 0.56756 0.94521 0.90703 0.76440 0.17076 0.07319 0.24195 1.17433 0.81414 0.74512 0.54061 0.92044 0.91361 0.79798 0.14321 0.06278 0.25227 1.17415 0.81434 0.72188 0.71173 0.93986 0.87843 0.92858 0.23177 0.16533 0.21298 1.17437 0.81403 0.74933 0.55689 0.90832 0.80187 0.90399 0.09493 0.24317 0.15151 1.17440 0.81415 0.75221 0.53193 0.90312 0.93244 0.77191 -0.04314 0.16786 0.25505 1.17416 0.81425 0.72286 0.73468 0.90973 0.92684 0.90835 0.17431 0.22051 0.20846 1.17441 0.81417 0.75375 0.53601 0.92757 0.90582 0.76833 0.07220 0.02093 0.24473 1.17437 0.81407 0.75134 0.55654 0.90715 0.80293 0.90674 0.09207 0.22642 0.10618 1.17441 0.81414 0.75244 0.52623 0.90050 0.80012 0.90252 0.04673 0.19714 0.14223 1.17442 0.81416 0.75478 0.53313 0.92210 0.79449 0.88210 0.14982 0.19501 0.00684 0.51484 0.27926 0.49292 0.19853 0.51457 0.21342 0.51460 0.25362 0.50474 0.24066 0.50796 0.23937 0.50758 0.26218 0.51700 0.25733 0.51561 0.25541 0.50739 0.24036 0.50795 0.23092 0.50723 0.26571 0.51336 0.23711 0.51567 0.25848 0.51642 0.26310 0.51620 0.26070</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.444871 -0.069891 0.198667 0.134593 0.161008 0.247312 0.192593 -0.381153 0.172064 -0.014807 -0.021667 -0.408589 -0.364487 -0.779055 -0.398413 -0.259928 -0.794139 -0.217912 -0.337796 -0.256465 -0.226856 0.205900 0.308559 0.272004 0.231785 0.254597 0.252671 0.230239 0.225670 0.228982 0.252251 0.261129 0.227063 0.249532 0.225841 0.220477 0.223092</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.10007351e+00 1.66718948e+00 1.09807302e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3379 4.2376 2.7910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3647</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.1986 -109.1311 -126.7612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6969 -5.5987 5.1489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8317 4.8992 -12.7309 8.6969 -5.5987 5.1489</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.5744 28.8049 28.7933 55.3108 20.8875 32.7244 -6.7361 17.3932 13.9872 11.4428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6214.0153 -1413.4026 -985.5888 34.9862 -39.6712 -174.6000 -211.7308 -54.7498 -258.4097 -1310.8697 -1397.1441 -430.9090 -3.6131 24.2371 -80.6635</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-841.9893512</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.93E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.641E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8226844,3.6424401,-9.4651245,6.4659311,-4.1625018,3.8280916</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1000735 1.6671895 1.098073</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.33953999"
                        y3="1.805097"
                        z3="0.54850091">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017942 -0.000041121 -0.000161302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000092241 0.000011190 0.000079180</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004607 -0.000008589 0.000010640</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002987 0.000009193 -0.000005493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007954 -0.000001314 -0.000001829</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021138 0.000002725 0.000012620</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011166 0.000000093 0.000012898</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002668 -0.000000560 -0.000000719</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007217 0.000001661 0.000004270</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002590 -0.000007232 -0.000005177</array>
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                        id="a2"
                        x3="-2.29354276"
                        y3="-0.92469765"
                        z3="-1.8878268"/>
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                        z3="0.44249516"/>
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                        y3="-0.11754529"
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                        id="a5"
                        x3="1.9885626"
                        y3="2.11216964"
                        z3="0.71456427"/>
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                        z3="0.21188227"/>
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                        id="a34"
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                        y3="-1.65718878"
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                        x3="5.38837778"
                        y3="-2.31367442"
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                        id="a36"
                        x3="-5.23587855"
                        y3="0.11029331"
                        z3="2.42997495"/>
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                        id="a37"
                        x3="-6.32585561"
                        y3="-1.10099003"
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253629</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16N2)]</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">
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                        x3="-2.29354"
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                        z3="-1.88783"/>
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                        x3="1.22121"
                        y3="0.95429"
                        z3="0.4425"/>
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                        x3="2.17385"
                        y3="-0.11755"
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                        id="a5"
                        x3="1.98856"
                        y3="2.11217"
                        z3="0.71456"/>
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                        z3="-1.50365"/>
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                        id="a11"
                        x3="-3.19977"
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                        id="a12"
                        x3="2.04438"
                        y3="-1.51151"
                        z3="-0.08394"/>
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                        x3="4.66258"
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                        id="a14"
                        x3="1.54208"
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                        z3="1.06036"/>
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                        id="a15"
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                        x3="4.50324"
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                        x3="-5.27259"
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                        y3="-1.98336"
                        z3="-0.09152"/>
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                        x3="5.65931"
                        y3="0.14137"
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C19H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</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/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7204.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=000253629-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">000253629</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000251 0.000058 0.133978 0.025622</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">-6.014598e-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">1491.3523971638</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="3.33954"
                                 y3="1.805097"
                                 z3="0.548501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.293543"
                                 y3="-0.924698"
                                 z3="-1.887827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.22121"
                                 y3="0.954285"
                                 z3="0.442495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.173845"
                                 y3="-0.117545"
                                 z3="0.141423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.988563"
                                 y3="2.11217"
                                 z3="0.714564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.160827"
                                 y3="0.16184"
                                 z3="-0.125599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.491204"
                                 y3="0.449223"
                                 z3="0.211882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.221575"
                                 y3="0.877019"
                                 z3="0.595467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.566972"
                                 y3="-0.039582"
                                 z3="0.290221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.105029"
                                 y3="-0.432486"
                                 z3="-1.503653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.199769"
                                 y3="-0.733365"
                                 z3="-0.790529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.04438"
                                 y3="-1.511511"
                                 z3="-0.083944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.662583"
                                 y3="-0.310397"
                                 z3="0.013452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.542084"
                                 y3="3.502323"
                                 z3="1.060364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.289721"
                                 y3="0.262429"
                                 z3="1.460143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.208711"
                                 y3="-2.282997"
                                 z3="-0.275489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.035513"
                                 y3="-0.361266"
                                 z3="-2.480595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.503238"
                                 y3="-1.688585"
                                 z3="-0.242202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.547438"
                                 y3="-1.125291"
                                 z3="-0.722008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.65345"
                                 y3="-0.122159"
                                 z3="1.531251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.272585"
                                 y3="-0.80923"
                                 z3="0.455276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.625406"
                                 y3="1.455004"
                                 z3="1.444228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.101352"
                                 y3="2.473335"
                                 z3="0.652109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.056439"
                                 y3="-1.983357"
                                 z3="-0.09152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.659308"
                                 y3="0.141373"
                                 z3="0.068092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.534501"
                                 y3="4.16439"
                                 z3="0.172522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.514173"
                                 y3="3.490846"
                                 z3="1.458517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.198095"
                                 y3="3.966617"
                                 z3="1.819992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.82227"
                                 y3="0.777385"
                                 z3="2.308662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.119096"
                                 y3="-3.360372"
                                 z3="-0.451716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.355035"
                                 y3="-0.54128"
                                 z3="-3.494899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.819022"
                                 y3="-1.111854"
                                 z3="-2.272128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.531423"
                                 y3="0.6261"
                                 z3="-2.445995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.013102"
                                 y3="-1.657189"
                                 z3="-1.557679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.388378"
                                 y3="-2.313674"
                                 z3="-0.402564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.235879"
                                 y3="0.110293"
                                 z3="2.429975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.325856"
                                 y3="-1.10099"
                                 z3="0.53761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.717075 0.000000 2.285266 4.616759 0.000000 2.284975 4.972616 1.465257 0.000000 1.395353 5.859304 1.415468 2.309643 0.000000 4.838182 2.359885 2.573869 3.356992 3.798463 0.000000 1.405243 6.305532 2.336909 1.435836 2.296957 4.673101 0.000000 3.680363 3.702159 1.452928 2.633126 2.534658 1.383333 3.756977 0.000000 6.193257 2.366873 3.919347 4.743792 5.055987 1.480108 6.078369 2.536576 0.000000 5.382593 1.342545 3.334968 3.681912 4.578872 1.501789 4.984559 2.627089 2.347261 0.000000 7.141383 1.435938 4.890150 5.488488 6.105830 2.323964 6.868221 3.658410 1.431708 2.233161 0.000000 3.616257 4.734545 2.652338 1.417989 3.711037 3.615963 2.454647 3.361730 4.855012 3.619205 5.348446 0.000000 2.551869 7.237397 3.691415 2.499477 3.675700 5.844181 1.410151 5.060010 7.239918 5.965053 7.914661 2.882212 0.000000 2.524565 6.557620 2.641443 3.787746 1.500482 4.457697 3.720270 3.196693 5.479284 5.391114 6.622086 5.167231 5.036901 0.000000 6.867170 3.689247 4.675764 5.633290 5.642492 2.656480 6.897390 3.246368 1.407940 3.746982 2.462767 5.829554 8.103097 5.831216 0.000000 4.172360 5.892318 3.865961 2.435969 4.667597 5.009247 2.789688 4.744589 6.221853 4.851920 6.613263 1.409804 2.467465 6.167015 7.191747 0.000000 4.978468 2.468467 3.417749 3.392174 4.487909 2.692745 4.455123 3.325899 3.814948 1.503437 3.669037 3.332048 5.256675 5.453024 5.193803 4.315638 0.000000 3.766327 7.034759 4.269108 2.835737 4.656687 5.959807 2.408449 5.441312 7.279461 5.884021 7.781351 2.470300 1.410727 6.116424 8.211860 1.424863 5.170372 0.000000 8.509159 2.545469 6.241635 6.851037 7.433990 3.671722 8.244453 4.945511 2.474998 3.597378 1.405174 6.633879 9.275206 7.853276 2.875657 7.854776 4.967877 9.080873 0.000000 8.280580 4.231232 6.070894 6.967324 7.055178 3.876109 8.270586 4.638487 2.429067 4.679555 2.806675 7.028519 9.440742 7.193278 1.418704 8.351473 6.175634 9.457471 2.468742 0.000000 9.000672 3.791854 6.729006 7.485069 7.831097 4.264616 8.857028 5.326893 2.817790 4.620375 2.419577 7.370341 9.957490 8.086738 2.467785 8.639351 6.082427 9.840044 1.418355 1.418844 0.000000 4.079913 4.421341 2.159671 3.464970 2.792331 2.103166 4.413247 1.103423 2.708357 3.533081 4.050980 4.273556 5.755570 3.006140 2.919086 5.624103 4.374916 6.247334 5.170381 4.326679 5.263179 0.000000 1.018643 7.674150 3.262923 3.269364 2.144346 5.799859 2.159423 4.608593 7.135283 6.340151 8.103734 4.544437 2.910675 2.788430 7.756867 4.927468 5.863433 4.275849 9.467834 9.173660 9.934016 4.899662 0.000000 4.469291 3.945866 2.990328 2.187262 4.276911 3.085336 3.455080 3.207339 4.129539 3.011854 4.490702 1.094862 3.976693 5.626311 5.132282 2.180803 3.062866 3.462661 5.704141 6.220955 6.460194 4.124252 5.448540 0.000000 2.894839 8.258932 4.527440 3.495836 4.216199 6.822916 2.194567 5.950133 8.231268 6.968210 8.943469 3.977794 1.095693 5.406674 9.057460 3.464252 6.194798 2.186670 10.315346 10.419370 10.979975 6.566354 2.864673 5.072116 0.000000 2.994293 6.693114 3.236636 4.329514 2.170619 4.834674 4.199131 3.750932 5.874463 5.559492 6.879592 5.704525 5.462043 1.107544 6.336907 6.676263 5.455965 6.575919 8.109925 7.649273 8.435240 3.690963 3.111012 6.171957 5.762777 0.000000 3.413587 6.211145 2.822471 4.184463 2.151288 4.049362 4.434894 2.849258 4.829316 5.175790 6.057684 5.453833 5.809214 1.102388 4.989217 6.603376 5.530324 6.755116 7.189111 6.305825 7.278991 2.333130 3.814902 5.715205 6.294813 1.774405 0.000000 2.755314 7.605767 3.453396 4.415718 2.169066 5.435440 4.078015 4.110946 6.410592 6.427235 7.618503 5.801593 5.256438 1.105873 6.630733 6.668588 6.473205 6.445746 8.825616 7.984055 8.971189 3.797572 2.686304 6.352909 5.448086 1.787073 1.786789 0.000000 6.490166 4.559294 4.456860 5.518966 5.240889 3.010800 6.660640 3.115859 2.192422 4.352752 3.468408 5.886246 7.904068 5.294442 1.097121 7.239924 5.692138 8.139471 3.972574 2.183293 3.457807 2.456140 7.318262 5.331693 8.795557 5.917461 4.383773 5.967752 0.000000 5.266033 6.106684 4.797692 3.429466 5.708505 5.552483 3.884822 5.496559 6.626423 5.246172 6.851570 2.169921 3.449794 7.202079 7.606105 1.095365 4.755993 2.180508 7.990268 8.650471 8.817668 6.387781 6.017923 2.506086 4.357189 7.715093 7.574550 7.726168 7.748584 0.000000 5.958561 2.547058 4.497147 4.449452 5.500257 3.534949 5.432760 4.331337 4.412652 2.130584 3.929761 4.281723 6.126853 6.379671 5.814703 5.108666 1.101701 5.958117 5.060260 6.626780 6.313317 5.334157 6.793008 3.956619 7.023763 6.258087 6.445921 7.422107 6.442627 5.410899 0.000000 4.776773 3.141779 3.435093 2.940990 4.547800 3.185857 3.968353 3.641642 4.379538 2.180382 4.299892 2.539562 4.543035 5.737504 5.718415 3.326974 1.104865 4.245782 5.585870 6.737443 6.681167 4.741986 5.672604 2.360283 5.520469 5.858923 5.932579 6.666195 6.149136 3.695954 1.788612 0.000000 4.271131 3.270621 2.987789 3.153615 3.784283 2.909207 3.981947 3.143319 4.186892 2.164853 4.302384 3.526713 4.898203 4.646359 5.476432 4.510190 1.105448 5.098018 5.642192 6.577331 6.645604 4.142363 5.074930 3.553654 5.731562 4.514675 4.842756 5.668818 5.820387 5.154140 1.802438 1.770149 0.000000 9.283859 2.835761 7.048910 7.543849 8.270095 4.494412 8.938207 5.832408 3.466257 4.095833 2.174890 7.211184 9.894503 8.743293 3.970167 8.344690 5.293364 9.606883 1.094580 3.468019 2.199626 6.160281 10.247813 6.252626 10.944327 8.930593 8.133294 9.748703 5.067099 8.381923 5.166785 5.900974 6.061705 0.000000 4.697503 7.946519 5.362739 3.930919 5.691644 7.006923 3.407406 6.530556 8.302954 6.849496 8.740947 3.453593 2.170937 7.124602 9.242044 2.183584 6.064922 1.095411 10.011730 10.458522 10.800712 7.333428 5.067961 4.355635 2.514394 7.559656 7.804739 7.386455 9.182599 2.499527 6.759490 5.081206 6.033895 10.485993 0.000000 8.941483 5.326534 6.808553 7.758440 7.690430 4.810371 9.010926 5.394120 3.424044 5.729918 3.902454 7.870972 10.197848 7.702109 2.179736 9.184687 7.219670 10.258016 3.454796 1.095884 2.178602 4.902694 9.794318 7.094686 11.148298 8.207913 6.740547 8.396862 2.507037 9.495013 7.703981 7.763069 7.569869 4.367494 11.259384 0.000000 10.092836 4.708861 7.822494 8.565573 8.915451 5.358368 9.944040 6.417017 3.913694 5.645413 3.416361 8.403315 11.029305 9.130621 3.453707 9.641900 7.079814 10.873024 2.179449 2.177699 1.096030 6.312701 11.023410 7.461411 12.058527 9.467984 8.289694 9.999144 4.352015 9.761695 7.226694 7.677501 7.675090 2.534347 11.814305 2.497259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16N2</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="-3.451108"
                                 y3="1.562467"
                                 z3="0.264555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.415182"
                                 y3="-1.570169"
                                 z3="1.209184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.26604"
                                 y3="0.944101"
                                 z3="0.008551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.119581"
                                 y3="-0.204431"
                                 z3="-0.306597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.133201"
                                 y3="2.01662"
                                 z3="0.326804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.179869"
                                 y3="0.163671"
                                 z3="0.190921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.481755"
                                 y3="0.214795"
                                 z3="-0.13237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.17689"
                                 y3="1.068366"
                                 z3="-0.107693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.595277"
                                 y3="0.310828"
                                 z3="-0.216124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.185664"
                                 y3="-1.04672"
                                 z3="1.079904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.293621"
                                 y3="-0.780967"
                                 z3="0.392225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.867633"
                                 y3="-1.50663"
                                 z3="-0.808087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.581112"
                                 y3="-0.630711"
                                 z3="-0.38744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.811916"
                                 y3="3.421607"
                                 z3="0.744217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.280795"
                                 y3="1.217388"
                                 z3="-1.047093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.958983"
                                 y3="-2.358314"
                                 z3="-1.074802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.050099"
                                 y3="-1.567892"
                                 z3="1.916083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.300561"
                                 y3="-1.932263"
                                 z3="-0.853708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.669792"
                                 y3="-0.977368"
                                 z3="0.187061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.672307"
                                 y3="1.029865"
                                 z3="-1.250192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.356423"
                                 y3="-0.054825"
                                 z3="-0.64311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.522914"
                                 y3="2.025195"
                                 z3="-0.534643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.268929"
                                 y3="2.1294"
                                 z3="0.48225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.842322"
                                 y3="-1.838449"
                                 z3="-1.00137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.613753"
                                 y3="-0.293115"
                                 z3="-0.245226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.855828"
                                 y3="3.543842"
                                 z3="1.844119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.789715"
                                 y3="3.693426"
                                 z3="0.433608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.511156"
                                 y3="4.152294"
                                 z3="0.296877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.76436"
                                 y3="2.051309"
                                 z3="-1.538566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.774648"
                                 y3="-3.366617"
                                 z3="-1.461026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.46191"
                                 y3="-2.203432"
                                 z3="2.716237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.666498"
                                 y3="-2.169915"
                                 z3="1.328898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.53015"
                                 y3="-0.740392"
                                 z3="2.363935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.185832"
                                 y3="-1.81952"
                                 z3="0.658851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.126755"
                                 y3="-2.62035"
                                 z3="-1.063143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.225992"
                                 y3="1.728806"
                                 z3="-1.887278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.430502"
                                 y3="-0.181297"
                                 z3="-0.820992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6260200 0.1794421 0.1559732</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= 12561 NPrTT= 64750 LenC2= 11069 LenP2D= 35818.</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= 242 RedAO= T EigKep= 6.08D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37.</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">-841.679394017471</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.787190337717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107796320247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.853261043364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066070705647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.299324354758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.553936688606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.939007236120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639682881361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.983839342132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044832106013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988761603536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004922261403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989147426456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000385822921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989270217224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122790767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989275134797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004917573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267054961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008079836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267393220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267299180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267497704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267534314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267535459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267535565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.989267535562</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">-841.989267536</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.376630899010e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.938199261449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.767194506849e+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=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523480 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=439468253.</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= 29403 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.63D+03 3.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.53D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.58D+00 8.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.82D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.31D-08 2.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.94D-12 2.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.46D-15 3.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 542 with 114 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 254.23 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">406.601 -8.047 224.181 -12.181 -3.212 131.923</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">838.239 -105.371 504.015 -28.264 -17.006 236.772</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">PT3456.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T11:44:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.06176 -13.97481 -9.96500 -9.95085 -9.93090 -9.92730 -9.92299 -9.91939 -9.91702 -9.91692 -9.91438 -9.91072 -9.91035 -9.90825 -9.90554 -9.90032 -9.89728 -9.89554 -9.89500 -9.89185 -9.87772 -0.91769 -0.85834 -0.77568 -0.75407 -0.75091 -0.71053 -0.70249 -0.67597 -0.67036 -0.66032 -0.63966 -0.62355 -0.59375 -0.56538 -0.54083 -0.53476 -0.52344 -0.50652 -0.49310 -0.47117 -0.45414 -0.43026 -0.42536 -0.42026 -0.40979 -0.40240 -0.39883 -0.39324 -0.38354 -0.37547 -0.37254 -0.37051 -0.36990 -0.35787 -0.35447 -0.33512 -0.33357 -0.32281 -0.32128 -0.30846 -0.30150 -0.29752 -0.29321 -0.28143 -0.26713 -0.24524 -0.21363 -0.21096 -0.19558 -0.18781 -0.18063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.09795 -0.05277 -0.03239 -0.02177 0.00318 0.01715 0.03682 0.05831 0.07193 0.09354 0.09902 0.10720 0.10966 0.11605 0.12310 0.12770 0.12809 0.13585 0.13682 0.14092 0.14230 0.15354 0.15968 0.16213 0.16638 0.17519 0.17905 0.18463 0.19689 0.20067 0.20573 0.21221 0.22223 0.22712 0.23153 0.23328 0.23604 0.24373 0.24982 0.26349 0.26440 0.26773 0.27225 0.28062 0.28412 0.29006 0.29576 0.29812 0.31068 0.32077 0.32638 0.33043 0.33780 0.34309 0.34466 0.35249 0.36048 0.36094 0.36446 0.36978 0.37359 0.37987 0.38535 0.38840 0.39168 0.39798 0.40143 0.40507 0.41121 0.41284 0.42081 0.42316 0.43007 0.43750 0.44237 0.44818 0.45605 0.46801 0.47532 0.47932 0.48834 0.49231 0.52160 0.52404 0.53424 0.53613 0.55108 0.55829 0.57106 0.57895 0.59189 0.60222 0.61027 0.61308 0.61835 0.62464 0.63272 0.64713 0.64771 0.65579 0.67919 0.69623 0.70671 0.71165 0.73087 0.76008 0.77973 0.80435 0.81195 0.83887 0.86024 0.87190 0.90107 0.90891 0.92341 0.93007 0.93420 0.95265 0.95711 0.97559 0.98977 0.99543 1.01698 1.03083 1.04698 1.06511 1.08326 1.08921 1.09159 1.12721 1.13598 1.13695 1.14926 1.16273 1.18783 1.19963 1.20806 1.21922 1.22704 1.25737 1.27195 1.29539 1.32104 1.33125 1.41437 1.44407 1.46875 1.48039 1.50944 22.29069 22.41133 22.48158 22.52414 22.55761 22.57553 22.58545 22.59571 22.61069 22.62219 22.65518 22.67272 22.67982 22.69522 22.70577 22.75356 22.77623 22.78842 22.81572 31.48876 31.58094</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.444941 -0.070013 0.199045 0.134610 0.161078 0.247342 0.192672 -0.381215 0.171875 -0.014786 -0.021603 -0.408879 -0.364405 -0.779059 -0.398279 -0.259877 -0.794109 -0.217961 -0.337741 -0.256384 -0.226916 0.205870 0.308559 0.272013 0.231765 0.254588 0.252676 0.230236 0.225618 0.228981 0.252244 0.261071 0.226987 0.249515 0.225861 0.220437 0.223125</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N 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="21">-0.136381 -0.070013 0.199045 0.134610 0.161078 0.247342 0.192672 -0.175345 0.171875 -0.014786 -0.021603 -0.136867 -0.132640 -0.041559 -0.172661 -0.030896 -0.053806 0.007900 -0.088226 -0.035947 -0.003791</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.24493008e+00 1.82226793e+00 -1.89184305e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.06601143e+02 -8.04695196e+00 2.24181047e+02 -1.21813650e+01 -3.21220084e+00 1.31922766e+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">-8.7051 -5.9957 -2.6185 -0.0006 -0.0004 -0.0003 31.0693 48.1931 51.6144</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">30.8719 48.1833 51.5832 60.1149 98.2186 118.0901 128.2519 139.9862 162.3771 203.7440 247.9761 265.0227 290.9709 294.9941 312.7619 338.2058 377.6584 438.0831 442.4082 477.3419 480.9956 490.5271 519.5207 555.2788 571.3309 575.2571 582.9303 618.1338 643.0891 654.5010 662.4267 681.0863 720.5085 754.8470 758.1810 764.2723 770.9171 777.5064 842.1097 854.9715 861.9721 868.4027 877.4376 910.4934 941.3130 943.2554 955.9048 976.5007 980.8501 998.9781 1010.7569 1014.3534 1021.6658 1036.5962 1042.0291 1086.8526 1102.3198 1144.8151 1158.8114 1171.2703 1183.2840 1212.4246 1233.7924 1243.7055 1252.5192 1287.0736 1313.3543 1345.1022 1354.3326 1395.0606 1401.1105 1404.8184 1414.5039 1425.8176 1437.9423 1448.6229 1455.3773 1458.8333 1460.9504 1465.6406 1473.1340 1484.8710 1494.8783 1543.9742 1586.9819 1590.9602 1617.3841 1629.2506 1632.3887 2973.9092 2984.4235 3044.8931 3049.1716 3060.5963 3093.5129 3105.6928 3113.5115 3128.5267 3130.0813 3137.8613 3149.5183 3151.6403 3165.1265 3166.9261 3594.3041</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.7593 3.2792 1.1796 4.6611 1.5278 2.2602 3.6106 3.9521 3.6647 3.4765 3.6939 3.3570 4.0020 4.1107 4.5103 3.6097 3.4435 3.1761 3.1217 4.9888 5.5430 4.7651 3.5721 1.2076 3.9604 3.3203 5.3928 5.8387 5.1782 4.6783 5.4127 3.2823 4.5276 1.9599 1.6519 1.7452 4.0671 4.5458 4.2309 4.6598 1.4018 1.6343 2.4298 2.7099 1.4222 1.3709 3.1611 1.3198 1.3105 1.8202 1.9864 1.9257 2.0684 1.4919 1.5226 2.3010 2.1607 1.7788 1.2096 1.2537 2.2654 3.0463 1.5263 2.0444 2.6470 1.6298 2.4207 2.8021 1.5807 1.8998 1.4813 2.0090 2.6366 2.8237 1.6403 2.1032 2.6345 1.2384 1.2703 2.5941 1.4420 2.2226 2.5096 4.9431 6.3582 6.7189 7.6891 7.0233 8.2260 1.0395 1.0373 1.0865 1.0961 1.0959 1.0971 1.0990 1.0874 1.0857 1.0886 1.0893 1.0944 1.0950 1.0989 1.1002 1.0804</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0021 0.0045 0.0018 0.0099 0.0087 0.0186 0.0350 0.0456 0.0569 0.0850 0.1338 0.1389 0.1996 0.2108 0.2599 0.2433 0.2894 0.3591 0.3600 0.6697 0.7556 0.6755 0.5680 0.2194 0.7617 0.6474 1.0797 1.3144 1.2618 1.1808 1.3994 0.8971 1.3848 0.6580 0.5595 0.6006 1.4241 1.6191 1.7678 2.0069 0.6136 0.7261 1.1022 1.3236 0.7425 0.7186 1.7018 0.7415 0.7429 1.0703 1.1957 1.1674 1.2721 0.9445 0.9741 1.6014 1.5469 1.3736 0.9570 1.0134 1.8689 2.6384 1.3689 1.8632 2.4467 1.5907 2.4601 2.9871 1.7083 2.1784 1.7133 2.3360 3.1082 3.3822 1.9983 2.6004 3.2877 1.5528 1.5974 3.2832 1.8438 2.8873 3.3042 6.9428 9.4347 10.0200 11.8510 10.9842 12.9148 5.4165 5.4436 5.9349 6.0045 6.0482 6.1859 6.2452 6.2106 6.2607 6.2840 6.3194 6.3959 6.4082 6.4860 6.5011 8.2236</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0929 2.1083 0.0836 0.7252 2.0374 0.7849 2.5245 1.8023 1.3648 1.6112 9.4828 2.0382 2.7689 3.7408 2.0149 5.3780 20.4825 4.5516 9.2596 5.6828 0.7076 1.4371 2.8054 76.7381 6.9788 8.4885 17.1080 3.0812 2.5054 12.0924 2.6683 32.5259 4.6358 81.7056 41.6147 67.3898 7.1763 11.2253 2.8335 0.7510 2.3833 3.7061 13.0467 35.4655 3.0632 2.7321 13.7933 0.2540 0.1772 3.8686 5.7459 6.0752 8.0687 7.9622 4.3541 5.8433 0.4360 1.5119 12.9354 5.1092 29.3404 18.5645 12.2167 40.6467 58.2585 2.2526 13.9485 127.8447 104.3886 6.1791 9.5200 26.6497 21.7761 291.2045 12.1530 14.3012 7.9097 18.6537 28.0149 31.8866 1.6347 12.1908 39.7249 29.8339 18.5358 11.7877 1.6978 1.1093 298.3697 42.1528 12.6834 22.6206 13.6290 10.4358 16.0072 11.0654 5.9938 1.0962 10.3743 7.7128 32.9413 24.2084 40.1616 24.7196 92.0205</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">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</array>
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                        id="a2"
                        x3="-2.293543"
                        y3="-0.924698"
                        z3="-1.887827"/>
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                        id="a3"
                        x3="1.22121"
                        y3="0.954285"
                        z3="0.442495"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.173845"
                        y3="-0.117545"
                        z3="0.141423"/>
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                        id="a5"
                        x3="1.988563"
                        y3="2.11217"
                        z3="0.714564"/>
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                        x3="-1.160827"
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                        z3="-0.125599"/>
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                        x3="3.491204"
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                        x3="-1.105029"
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                        id="a14"
                        x3="1.542084"
                        y3="3.502323"
                        z3="1.060364"/>
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                        id="a15"
                        x3="-3.289721"
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                        x3="4.101352"
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                        z3="0.652109"/>
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                        id="a24"
                        x3="1.056439"
                        y3="-1.983357"
                        z3="-0.09152"/>
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                        id="a25"
                        x3="5.659308"
                        y3="0.141373"
                        z3="0.068092"/>
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                        id="a26"
                        x3="1.534501"
                        y3="4.16439"
                        z3="0.172522"/>
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                        id="a27"
                        x3="0.514173"
                        y3="3.490846"
                        z3="1.458517"/>
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                        id="a28"
                        x3="2.198095"
                        y3="3.966617"
                        z3="1.819992"/>
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                        id="a29"
                        x3="-2.82227"
                        y3="0.777385"
                        z3="2.308662"/>
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                        id="a30"
                        x3="3.119096"
                        y3="-3.360372"
                        z3="-0.451716"/>
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                        id="a31"
                        x3="-0.355035"
                        y3="-0.54128"
                        z3="-3.494899"/>
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                        id="a32"
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                        z3="-2.272128"/>
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                        y3="0.6261"
                        z3="-2.445995"/>
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                        id="a34"
                        x3="-5.013102"
                        y3="-1.657189"
                        z3="-1.557679"/>
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                        id="a35"
                        x3="5.388378"
                        y3="-2.313674"
                        z3="-0.402564"/>
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                        id="a36"
                        x3="-5.235879"
                        y3="0.110293"
                        z3="2.429975"/>
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                        id="a37"
                        x3="-6.325856"
                        y3="-1.10099"
                        z3="0.53761"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-11,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,20,18,21,12,15,13,19,8,5,10,4,9,3,6,7,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s1s4;s3s6;s6;s2s6;s2s9;s4;s7;s5;s9;s12;s10;s13s16;s11;s15;s19s20;s8;s1;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s19;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
