<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069327</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.8143"
                        y3="-1.8220"
                        z3="-0.0002"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.8139"
                        y3="-1.8224"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3948"
                        y3="0.6393"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3950"
                        y3="0.6398"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6974"
                        y3="0.6401"
                        z3="1.2079"/>
                  <atom elementType="C" id="a6" x3="0.6975" y3="0.6404" z3="1.2078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6975"
                        y3="0.6387"
                        z3="-1.2081"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6975"
                        y3="0.6389"
                        z3="-1.2083"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8860"
                        y3="0.6400"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8864"
                        y3="0.6400"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4046"
                        y3="-0.7364"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4044"
                        y3="-0.7366"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2285"
                        y3="0.6394"
                        z3="2.1562"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2288"
                        y3="0.6398"
                        z3="2.1560"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.2288"
                        y3="0.6368"
                        z3="-2.1563"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2286"
                        y3="0.6371"
                        z3="-2.1566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2643"
                        y3="1.1835"
                        z3="-0.8742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2642"
                        y3="1.1840"
                        z3="0.8744"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2650"
                        y3="1.1840"
                        z3="0.8732"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2645"
                        y3="1.1831"
                        z3="-0.8755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/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-4099.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=000069327.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000069327</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">11 12 5 7 9 6 8 10 6 13 14 8 15 16 11 17 18 12 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.1603 1.1605 1.3948 1.3949 1.4912 1.395 1.3949 1.4914 1.3949 1.0869 1.0869 1.395 1.0869 1.0869 1.4709 1.0968 1.0969 1.4708 1.0969 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 7 6 6 8 3 3 6 4 4 5 3 3 8 4 4 7 3 3 3 11 11 17 4 4 4 12 12 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">7 9 9 8 10 10 6 13 13 5 14 14 8 15 15 7 16 16 11 17 18 17 18 18 12 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">120.0063 119.993 120.0007 119.9977 120.0193 119.983 119.9966 120.7481 119.2553 120.0042 120.7369 119.2589 120.0012 120.744 119.2547 119.9939 120.7466 119.2594 110.6185 110.1832 110.1896 110.0171 110.0176 105.7046 110.6131 110.1793 110.1853 110.0166 110.0204 105.7167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">11 12 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">9 10 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">2 1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0309</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0427</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9437</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9431</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 13 13 3 3 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">6 13 6 13 8 15 8 15 11 17 18 11 17 18 5 14 5 14 7 16 7 16 12 19 20 12 19 20 4 14 4 14 4 16 4 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.0047 -179.928 -179.9547 0.1125 0.0 179.9218 179.9595 -0.1187 -90.0397 148.0926 31.8329 90.0008 -31.8669 -148.1265 0.0 179.9201 -179.9947 -0.0746 0.0047 -179.9187 179.9994 0.076 90.0007 -31.8602 -148.1297 -89.994 148.1452 31.8757 -0.0047 -179.926 179.929 0.0078 -0.0047 179.9198 -179.9277 -0.0032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 20376 LenC2= 3667 LenP2D= 13085.</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= 136 RedAO= T EigKep= 8.10D-04 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 8 out of a maximum of 100</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="54">0.00880 0.00882 0.01152 0.01152 0.01595 0.01679 0.02115 0.02155 0.02156 0.02156 0.02156 0.02157 0.02161 0.06332 0.07009 0.07073 0.07727 0.08079 0.08594 0.14373 0.16000 0.16000 0.16000 0.16000 0.16000 0.16204 0.16315 0.21284 0.22000 0.22333 0.22970 0.24949 0.24999 0.25012 0.33306 0.33404 0.34030 0.34031 0.34039 0.34927 0.35077 0.35173 0.35173 0.35174 0.35639 0.36340 0.42154 0.42657 0.46468 0.46484 0.48043 0.50269 1.17097 1.27535</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">RFO step: Lambda= 0.00000000D+00.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00018116 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.25456 2.25456 2.67488 2.67489 2.89487 2.67488 2.67489 2.89487 2.66722 2.07174 2.07174 2.66721 2.07174 2.07174 2.79379 2.09013 2.09013 2.79379 2.09013 2.09013 2.07595 2.10361 2.10360 2.07595 2.10361 2.10360 2.10362 2.09136 2.08821 2.10362 2.09136 2.08821 2.10362 2.09136 2.08821 2.10362 2.09136 2.08821 1.96855 1.92880 1.92880 1.88507 1.88508 1.86373 1.96855 1.92880 1.92880 1.88508 1.88508 1.86373 3.13797 3.13781 3.14158 3.14158 0.00362 -3.13624 3.13823 -0.00164 -0.00362 3.13623 -3.13823 0.00162 -1.56760 2.60355 0.54443 1.56689 -0.54513 -2.60425 -0.00362 3.13624 -3.13823 0.00163 0.00362 -3.13623 3.13823 -0.00162 1.56736 -0.54467 -2.60379 -1.56713 2.60402 0.54490 0.00000 -3.13986 3.13987 0.00000 0.00000 3.13985 -3.13985 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">-0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="90">0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">-0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00064 0.00061 0.00004 0.00010 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">-0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00065 0.00059 0.00005 0.00011 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.25455 2.25455 2.67490 2.67491 2.89484 2.67490 2.67491 2.89483 2.66721 2.07175 2.07175 2.66720 2.07175 2.07175 2.79382 2.09014 2.09014 2.79383 2.09014 2.09014 2.07595 2.10361 2.10360 2.07595 2.10361 2.10360 2.10362 2.09134 2.08823 2.10361 2.09134 2.08823 2.10361 2.09134 2.08823 2.10362 2.09134 2.08823 1.96856 1.92883 1.92883 1.88505 1.88506 1.86369 1.96855 1.92883 1.92882 1.88507 1.88507 1.86369 3.13732 3.13840 3.14163 3.14169 0.00365 -3.13622 3.13824 -0.00162 -0.00365 3.13621 -3.13824 0.00161 -1.56761 2.60354 0.54443 1.56687 -0.54516 -2.60427 -0.00365 3.13622 -3.13825 0.00162 0.00365 -3.13621 3.13825 -0.00161 1.56736 -0.54468 -2.60379 -1.56713 2.60402 0.54491 0.00000 -3.13987 3.13987 0.00000 0.00000 3.13986 -3.13986 0.00000</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">0.000012 0.000004 0.001059 0.000181</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">-6.263785e-09</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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">11 12 5 7 9 6 8 10 6 13 14 8 15 16 11 17 18 12 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.1931 1.1931 1.4155 1.4155 1.5319 1.4155 1.4155 1.5319 1.4114 1.0963 1.0963 1.4114 1.0963 1.0963 1.4784 1.106 1.106 1.4784 1.106 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 7 6 6 8 3 3 6 4 4 5 3 3 8 4 4 7 3 3 3 11 11 17 4 4 4 12 12 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">7 9 9 8 10 10 6 13 13 5 14 14 8 15 15 7 16 16 11 17 18 17 18 18 12 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">118.943 120.5282 120.5276 118.943 120.5281 120.5277 120.5284 119.826 119.6455 120.5283 119.8261 119.6455 120.5283 119.826 119.6456 120.5284 119.826 119.6456 112.7894 110.5121 110.5122 108.0068 108.0073 106.7836 112.7893 110.5123 110.5121 108.0071 108.007 106.7837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A31 A32 A33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">11 12 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">9 10 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7926</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7831</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9995</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 13 13 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">6 13 6 13 8 15 8 15 11 17 18 11 17 18 5 14 5 14 7 16 7 16 12 19 20 12 19 20 4 14 4 14 4 16 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.2074 -179.6935 179.8072 -0.0937 -0.2073 179.6929 -179.8072 0.093 -89.8171 149.1727 31.1938 89.7763 -31.2339 -149.2128 -0.2074 179.6934 -179.8071 0.0937 0.2074 -179.6929 179.8071 -0.0931 89.8032 -31.2074 -149.1864 -89.7901 149.1992 31.2202 0.0 -179.901 179.9011 0.0001 0.0 179.9004 -179.9004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.8143"
                                 y3="-1.8220"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.8139"
                                 y3="-1.8224"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.3948"
                                 y3="0.6393"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3950"
                                 y3="0.6398"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6974"
                                 y3="0.6401"
                                 z3="1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6975" y3="0.6404" z3="1.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6975"
                                 y3="0.6387"
                                 z3="-1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6975"
                                 y3="0.6389"
                                 z3="-1.2083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8860"
                                 y3="0.6400"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8864"
                                 y3="0.6400"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4046"
                                 y3="-0.7364"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4044"
                                 y3="-0.7366"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2285"
                                 y3="0.6394"
                                 z3="2.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.2288"
                                 y3="0.6398"
                                 z3="2.1560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.2288"
                                 y3="0.6368"
                                 z3="-2.1563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.2286"
                                 y3="0.6371"
                                 z3="-2.1566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.2643"
                                 y3="1.1835"
                                 z3="-0.8742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2642"
                                 y3="1.1840"
                                 z3="0.8744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2650"
                                 y3="1.1840"
                                 z3="0.8732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2645"
                                 y3="1.1831"
                                 z3="-0.8755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0673939 0.4609092 0.4367299</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.06433 -0.06381 -0.00587 -0.00534 -0.00276 -0.00135 0.05759 0.06710 0.07265 0.08937 0.12336 0.12577 0.12604 0.13665 0.14812 0.14830 0.14932 0.14955 0.16154 0.16820 0.19672 0.20612 0.23197 0.23375 0.26256 0.27059 0.27554 0.30882 0.31023 0.31287 0.31287 0.31813 0.32101 0.32746 0.35812 0.37118 0.37918 0.38016 0.38563 0.40456 0.41079 0.41351 0.42260 0.43809 0.43985 0.45770 0.46963 0.49012 0.51237 0.53536 0.53844 0.55120 0.62269 0.62504 0.63573 0.64028 0.65298 0.66210 0.67424 0.70107 0.73460 0.77287 0.81543 0.83042 0.87317 0.88390 0.92681 0.94798 0.95674 0.98636 1.00181 1.01860 1.04987 1.08585 1.10299 1.14017 1.16362 1.26578 1.28318 1.30327 1.31923 1.32395 1.47552 22.26905 22.46652 22.49755 22.54013 22.55372 22.60107 22.63278 22.65261 22.68622 22.78422 31.48727 31.48798</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.16037 0.82965 0.95016 0.72501 0.85678 1.05673 0.82631 0.20541 0.16283 0.20737 1.16037 0.82965 0.95018 0.72510 0.85670 1.05670 0.82628 0.20547 0.16285 0.20741 1.17434 0.81400 0.75739 0.35299 0.89036 0.78659 0.93560 -0.17360 0.20937 -0.22733 1.17434 0.81400 0.75737 0.35324 0.89027 0.78654 0.93554 -0.17350 0.20942 -0.22726 1.17435 0.81402 0.75374 0.53344 0.93274 0.76362 0.93790 0.09630 0.23393 0.14177 1.17435 0.81402 0.75374 0.53350 0.93272 0.76358 0.93783 0.09623 0.23395 0.14178 1.17435 0.81402 0.75373 0.53354 0.93270 0.76358 0.93785 0.09630 0.23393 0.14176 1.17435 0.81402 0.75374 0.53351 0.93270 0.76357 0.93786 0.09626 0.23395 0.14175 1.17414 0.81418 0.72538 0.70406 0.90686 0.85697 0.97406 0.09375 0.12010 0.23626 1.17414 0.81418 0.72538 0.70404 0.90683 0.85694 0.97407 0.09382 0.12005 0.23627 1.17462 0.81384 0.78300 0.30842 0.81156 0.93280 0.79150 0.19556 0.11541 0.21526 1.17462 0.81384 0.78302 0.30844 0.81149 0.93280 0.79146 0.19557 0.11536 0.21527 0.51928 0.23425 0.51928 0.23428 0.51928 0.23427 0.51928 0.23425 0.50798 0.23263 0.50797 0.23271 0.50797 0.23266 0.50800 0.23265</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0010 6.9821 -0.0026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.0667 -82.6239 -60.8883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -0.0127 0.0097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8737 -7.4309 14.3046 0.0000 -0.0127 0.0097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0406 15.2155 -0.0030 -0.0086 104.9447 -0.0372 -0.0009 3.2415 0.0007 0.0210</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3065.7816 -540.5165 -293.7102 -0.0382 -0.1669 0.0132 0.0074 -0.0035 0.0181 -702.0704 -470.3339 -135.4819 0.0687 -0.0520 0.0043</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="-3.980248"
                                 y3="-1.82704"
                                 z3="0.000661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.980107"
                                 y3="-1.827287"
                                 z3="0.00066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.424656"
                                 y3="0.644914"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.424806"
                                 y3="0.644853"
                                 z3="-0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.705543"
                                 y3="0.643389"
                                 z3="1.219084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.705887"
                                 y3="0.64336"
                                 z3="1.218973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.705734"
                                 y3="0.641924"
                                 z3="-1.219451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.705692"
                                 y3="0.641894"
                                 z3="-1.219561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.956547"
                                 y3="0.640505"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.956698"
                                 y3="0.640379"
                                 z3="-0.000475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.525277"
                                 y3="-0.724136"
                                 z3="0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.525368"
                                 y3="-0.724287"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.247744"
                                 y3="0.640576"
                                 z3="2.171935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.248236"
                                 y3="0.640522"
                                 z3="2.171739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.248085"
                                 y3="0.637955"
                                 z3="-2.172213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.247893"
                                 y3="0.637902"
                                 z3="-2.172408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.345714"
                                 y3="1.172869"
                                 z3="-0.887976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.345581"
                                 y3="1.173313"
                                 z3="0.887746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.345897"
                                 y3="1.17338"
                                 z3="0.887093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.345746"
                                 y3="1.172513"
                                 z3="-0.888629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 7.960355 0.000000 3.555504 5.943336 0.000000 5.943473 3.555424 2.849462 0.000000 4.279167 5.435450 1.415485 2.454671 0.000000 5.435717 4.278890 2.454673 1.415485 1.411430 0.000000 4.278656 5.435327 1.415489 2.454672 2.438535 2.817549 0.000000 5.435311 4.278737 2.454671 1.415489 2.817548 2.438535 1.411426 0.000000 2.671469 7.362552 1.531897 4.381355 2.559924 3.859967 2.559921 3.859961 0.000000 7.362701 2.671468 4.381356 1.531898 3.859966 2.559924 3.859962 2.559922 5.913244 0.000000 1.193062 7.586023 2.507370 5.135899 3.362483 4.610617 3.362127 4.610354 1.478411 6.624040 0.000000 7.586194 1.193062 5.135898 2.507370 4.610528 3.362363 4.610441 3.362247 6.624038 1.478411 7.050645 0.000000 4.274358 6.175372 2.179258 3.444033 1.096319 2.173664 3.434424 3.913842 2.763575 4.732515 3.430059 5.418684 0.000000 6.175718 4.273966 3.444034 2.179259 2.173664 1.096319 3.913844 3.434425 4.732514 2.763576 5.418817 3.429850 2.495980 0.000000 4.273441 6.175175 2.179263 3.444036 3.434425 3.913844 1.096319 2.173661 2.763569 4.732510 3.429431 5.418550 4.344148 5.010144 0.000000 6.175081 4.273684 3.444035 2.179262 3.913842 3.434424 2.173661 1.096319 4.732508 2.763569 5.418418 3.429640 5.010143 4.344149 2.495978 0.000000 3.192454 7.966069 2.181164 4.881039 3.419144 4.597290 2.713166 4.099484 1.106049 6.386829 2.102385 7.183294 3.748048 5.545234 2.517030 4.799706 0.000000 3.192466 7.965942 2.181164 4.881043 2.713006 4.099384 3.419275 4.597386 1.106048 6.386836 2.102390 7.183221 2.516718 4.799548 3.748259 5.545378 1.775722 0.000000 7.966221 3.192490 4.881046 2.181166 4.099424 2.713065 4.597356 3.419232 6.386838 1.106048 7.183306 2.102387 4.799608 2.516830 5.545331 3.748187 6.923042 6.691478 0.000000 7.966074 3.192499 4.881038 2.181163 4.597322 3.419188 4.099446 2.713109 6.386828 1.106049 7.183213 2.102387 5.545283 3.748122 4.799648 2.516920 6.691459 6.923104 1.775722 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0503618 0.4321998 0.4113147</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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 20376 LenC2= 3644 LenP2D= 12970.</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= 136 RedAO= T EigKep= 9.20D-04 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20.</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">-494.475142940899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.470702386794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004440554104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.582079936395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111377549600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.616849395446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034769459051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.642658494917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025809099471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643239795656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000581300739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643249843218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010047561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643250518804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643205778752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044740051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643205868581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643205877128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643206017955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643206029572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643206029938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643206029978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.643206029984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-494.643206030</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.927790580541e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.299499010995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.369188350928e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   402653184 MDV=   359178889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178889 LenY=   359159952</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.87734084e-04 2.74697713e+00 -1.04165596e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024956596 -0.068474198 -0.000011752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024832084 -0.068210239 0.000061336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532699 0.003209856 -0.000074945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510557 0.003164997 0.000005536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299489 -0.000312506 0.009185179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099929 -0.000328976 0.009068916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001285994 -0.000338233 -0.009135668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316389 -0.000332199 -0.009083393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013122508 -0.000562329 0.000046573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012956865 -0.000552189 0.000041264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017748418 0.066946881 -0.000026177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017617183 0.066672056 -0.000023702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004519366 0.000044992 0.004627408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004514835 0.000047310 0.004627813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004518490 0.000043144 -0.004622391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515043 0.000042132 -0.004629404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004319178 -0.000270666 -0.005440852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004287148 -0.000272701 0.005411915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004319151 -0.000270383 0.005416858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004307051 -0.000246747 -0.005444513</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068474198</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018794396</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653236583791</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653322210328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085626538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323186727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000976398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323258951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323686220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000427269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323876011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323876372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323876393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323876396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323876396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-494.653323876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.919950064359e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.276077050461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.256760273202e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   402653184 MDV=   359178889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178889 LenY=   359159952</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-14.021039 -14.021038 -9.964750 -9.964745 -9.957202 -9.957196 -9.949286 -9.949264 -9.932847 -9.932814 -9.932520 -9.932518 -0.844571 -0.844015 -0.812258 -0.762219 -0.718940 -0.702473 -0.656088 -0.579287 -0.557967 -0.496670 -0.476961 -0.465344 -0.463281 -0.439407 -0.419665 -0.406000 -0.401522 -0.385011 -0.354721 -0.343766 -0.327754 -0.309329 -0.306449 -0.300199 -0.296851 -0.296604 -0.294605 -0.252544 -0.246361 -0.069964 -0.067603 -0.018212 -0.015839 -0.015643 -0.011992 0.052648 0.059102 0.067513 0.085242 0.117743 0.119010 0.122824 0.133004 0.137182 0.143276 0.146182 0.148937 0.156077 0.161770 0.190613 0.199065 0.218306 0.230071 0.258470 0.269521 0.271033 0.302871 0.302950 0.303794 0.308745 0.315461 0.316695 0.322907 0.358523 0.363486 0.370437 0.373041 0.373160 0.390317 0.400167 0.401932 0.417424 0.428514 0.438138 0.453552 0.466207 0.483529 0.512939 0.518919 0.521985 0.534803 0.602172 0.605661 0.615239 0.628844 0.652486 0.657020 0.670010 0.690944 0.710032 0.763539 0.789118 0.803624 0.860209 0.866831 0.914245 0.924261 0.948095 0.971410 0.972600 1.010223 1.039878 1.072126 1.087080 1.127322 1.150939 1.264491 1.280296 1.295977 1.301341 1.312804 1.458312 22.261286 22.452698 22.483406 22.532126 22.544877 22.597033 22.614836 22.626222 22.669681 22.759331 31.474351 31.474420</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">22.047948 22.047948 15.956132 15.956643 15.949805 15.950430 15.954963 15.957429 15.952987 15.956409 15.955045 15.954914 2.171230 2.200955 1.534522 1.539788 1.512769 1.604647 1.671961 1.405970 1.527785 1.191644 1.430840 1.157633 1.117929 1.330195 1.072410 1.279966 1.203233 1.289229 1.393937 1.145823 1.359084 1.961089 1.932970 1.489076 1.440963 1.446004 1.518843 1.144106 1.282250 1.516126 1.352499 1.794202 1.744147 1.722264 1.764551 1.264230 1.672155 1.247869 1.436055 1.222093 1.265021 1.402079 1.319037 1.416557 1.190635 1.102337 1.151902 1.243369 1.322097 1.391947 0.940087 1.487177 0.993081 1.186459 1.247837 1.298910 1.666096 1.848648 1.943857 1.261708 1.797182 0.937588 1.771616 1.778830 2.017687 1.839647 1.578890 2.006979 1.600838 1.992283 1.751742 1.980040 1.585405 1.622513 1.376793 1.497528 1.622582 1.997422 2.375940 1.638760 2.422539 3.504356 2.399154 2.038428 2.017167 2.029872 1.521939 1.729127 2.414279 2.533310 2.443198 3.177582 3.683522 3.072244 3.073839 3.766681 3.033816 3.084616 3.417952 3.130345 3.009546 3.014878 2.680066 2.670491 2.639524 2.529897 3.133738 3.639535 2.867828 2.676811 3.486343 3.048648 57.412869 57.419198 57.412365 57.408486 57.408255 57.395969 57.383753 57.384081 57.396084 57.384852 80.061777 80.061677</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.919950064359D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT693.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 13:05:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.019394 0.019287 0.480300 0.480041 -0.381797 -0.381703 -0.381766 -0.381701 -0.605770 -0.605717 -0.141969 -0.141854 0.246473 0.246439 0.246452 0.246467 0.259390 0.259319 0.259367 0.259348</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="36">-9.95720 -9.94929 -9.94926 -9.93285 -9.93281 -9.93252 -9.93252 -0.84457 -0.84401 -0.81226 -0.76222 -0.71894 -0.70247 -0.65609 -0.57929 -0.55797 -0.49667 -0.47696 -0.46534 -0.46328 -0.43941 -0.41967 -0.40600 -0.40152 -0.38501 -0.35472 -0.34377 -0.32775 -0.30933 -0.30645 -0.30020 -0.29685 -0.29660 -0.29460 -0.25254 -0.24636</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.06996 -0.06760 -0.01821 -0.01584 -0.01564 -0.01199 0.05265 0.05910 0.06751 0.08524 0.11774 0.11901 0.12282 0.13300 0.13718 0.14328 0.14618 0.14894 0.15608 0.16177 0.19061 0.19907 0.21831 0.23007 0.25847 0.26952 0.27103 0.30287 0.30295 0.30379 0.30875 0.31546 0.31670 0.32291 0.35852 0.36349 0.37044 0.37304 0.37316 0.39032 0.40017 0.40193 0.41742 0.42851 0.43814 0.45355 0.46621 0.48353 0.51294 0.51892 0.52199 0.53480 0.60217 0.60566 0.61524 0.62884 0.65249 0.65702 0.67001 0.69094 0.71003 0.76354 0.78912 0.80362 0.86021 0.86683 0.91425 0.92426 0.94809 0.97141 0.97260 1.01022 1.03988 1.07213 1.08708 1.12732 1.15094 1.26449 1.28030 1.29598 1.30134 1.31280 1.45831 22.26129 22.45270 22.48341 22.53213 22.54488 22.59703 22.61484 22.62622 22.66968 22.75933 31.47435 31.47442</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-14.02104 -14.02104 -9.96475 -9.96475 -9.95720 -9.95720 -9.94929 -9.94926 -9.93285 -9.93281 -9.93252 -9.93252 -0.84457 -0.84401 -0.81226 -0.76222 -0.71894 -0.70247 -0.65609 -0.57929 -0.55797 -0.49667 -0.47696 -0.46534 -0.46328 -0.43941 -0.41967 -0.40600 -0.40152 -0.38501 -0.35472 -0.34377 -0.32775 -0.30933 -0.30645 -0.30020 -0.29685 -0.29660 -0.29460 -0.25254 -0.24636 -0.06996 -0.06760 -0.01821 -0.01584 -0.01564 -0.01199 0.05265 0.05910 0.06751 0.08524 0.11774 0.11901 0.12282 0.13300 0.13718 0.14328 0.14618 0.14894 0.15608 0.16177 0.19061 0.19907 0.21831 0.23007 0.25847 0.26952 0.27103 0.30287 0.30295 0.30379 0.30875 0.31546 0.31670 0.32291 0.35852 0.36349 0.37044 0.37304 0.37316 0.39032 0.40017 0.40193 0.41742 0.42851 0.43814 0.45355 0.46621 0.48353 0.51294 0.51892 0.52199 0.53480 0.60217 0.60566 0.61524 0.62884 0.65249 0.65702 0.67001 0.69094 0.71003 0.76354 0.78912 0.80362 0.86021 0.86683 0.91425 0.92426 0.94809 0.97141 0.97260 1.01022 1.03988 1.07213 1.08708 1.12732 1.15094 1.26449 1.28030 1.29598 1.30134 1.31280 1.45831 22.26129 22.45270 22.48341 22.53213 22.54488 22.59703 22.61484 22.62622 22.66968 22.75933 31.47435 31.47442</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="136">0.59195 0.03531 0.00000 0.00000 -0.00015 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07636 0.07794 0.02193 0.02406 0.02347 0.00000 -0.01698 0.00000 -0.01082 -0.01746 -0.02517 -0.01589 0.00003 -0.00087 0.00000 0.00351 0.00000 -0.00001 0.01504 0.00762 0.00000 -0.05430 0.05262 0.00751 0.00000 0.00000 0.00483 0.00000 -0.00378 0.00321 0.00000 -0.00079 -0.00118 0.00001 0.00000 -0.01983 0.01178 -0.01779 0.01424 -0.01261 0.01399 -0.00001 -0.00001 -0.00001 0.00000 -0.00126 0.00332 0.03086 0.02957 -0.00977 -0.00001 0.01140 -0.00081 -0.01431 0.00000 0.00000 0.00002 -0.00149 0.00342 0.00000 0.01550 -0.00002 -0.01905 0.00000 0.01793 -0.00146 -0.00009 -0.00277 0.00304 0.00001 -0.00664 -0.00676 -0.00001 0.00812 0.00957 -0.01536 -0.01208 0.00000 -0.00073 -0.00190 0.00000 -0.00115 0.00000 -0.00143 0.00000 -0.00610 0.00001 0.00000 0.00789 -0.01477 -0.00002 0.02511 -0.03246 -0.01140 0.01189 -0.02086 -0.00584 0.00001 0.01697 0.00151 0.00000 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.16046 0.82961 0.95553 0.74884 0.85432 1.02743 0.82303 0.21580 0.17143 0.22038 1.16046 0.82961 0.95553 0.74884 0.85430 1.02745 0.82303 0.21581 0.17142 0.22038 1.17441 0.81406 0.75583 0.39446 0.87150 0.77959 0.92441 -0.15879 0.21361 -0.22898 1.17441 0.81406 0.75583 0.39446 0.87150 0.77959 0.92441 -0.15880 0.21362 -0.22899 1.17439 0.81406 0.75340 0.55110 0.92273 0.75867 0.93021 0.08779 0.23992 0.13515 1.17439 0.81406 0.75340 0.55110 0.92274 0.75867 0.93020 0.08781 0.23992 0.13511 1.17439 0.81406 0.75340 0.55111 0.92274 0.75866 0.93021 0.08778 0.23990 0.13512 1.17439 0.81406 0.75340 0.55111 0.92273 0.75866 0.93021 0.08776 0.23990 0.13516 1.17420 0.81420 0.72400 0.71629 0.89070 0.85143 0.96776 0.09828 0.11809 0.23759 1.17420 0.81420 0.72400 0.71629 0.89070 0.85143 0.96776 0.09828 0.11809 0.23759 1.17467 0.81388 0.78766 0.32208 0.80401 0.91774 0.77777 0.19553 0.10662 0.22230 1.17467 0.81388 0.78766 0.32208 0.80400 0.91776 0.77777 0.19555 0.10661 0.22230 0.51479 0.24487 0.51479 0.24486 0.51479 0.24486 0.51479 0.24486 0.50389 0.23819 0.50389 0.23819 0.50389 0.23819 0.50389 0.23819</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.006835 -0.006830 0.459907 0.459908 -0.367423 -0.367403 -0.367365 -0.367385 -0.592545 -0.592541 -0.122272 -0.122282 0.240340 0.240343 0.240349 0.240346 0.257927 0.257918 0.257920 0.257922</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">1.28075421e-04 2.72951138e+00 -1.03449069e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0003 6.9377 -0.0026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9377</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.2421 -83.0347 -61.0901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 -0.0019 0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.1198 -6.9124 15.0322 0.0002 -0.0019 0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0064 13.0575 -0.0030 -0.0094 112.6641 -0.0407 -0.0027 3.4129 0.0010 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3352.7781 -542.6012 -299.1813 0.0205 0.0193 0.0402 0.0150 0.0336 0.0253 -748.6507 -502.5178 -137.4796 0.0821 0.0119 0.0078</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">-494.6533239</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.373E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.855E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.0368776,-5.1392117,11.1760893,0.000176,-0.0014092,0.0075677</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0001281 2.7295114 -0.0010345</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="-3.98024797"
                        y3="-1.82704022"
                        z3="0.00066079">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008456 0.000009566 0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002623 0.000011342 -0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019676 0.000001483 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020506 0.000000329 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011157 -0.000000282 0.000006878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011107 -0.000000416 0.000007127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011081 -0.000000380 -0.000006871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011098 -0.000000473 -0.000006900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029835 0.000001346 0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000024929 0.000003582 -0.000000599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017865 -0.000017315 -0.000000652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006318 -0.000021779 0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003025 -0.000000448 0.000001750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003079 -0.000000482 0.000001687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003002 -0.000000302 -0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003058 -0.000000304 -0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005521 0.000003339 -0.000002621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005403 0.000003152 0.000002729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005449 0.000003887 0.000002549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005310 0.000004157 -0.000002412</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.98010743"
                        y3="-1.82728684"
                        z3="0.00065955"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.42465599"
                        y3="0.64491352"
                        z3="-0.00012625"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.42480621"
                        y3="0.64485335"
                        z3="-0.00035041"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70554336"
                        y3="0.64338941"
                        z3="1.21908363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7058866"
                        y3="0.64335957"
                        z3="1.21897311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70573406"
                        y3="0.64192439"
                        z3="-1.21945057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70569154"
                        y3="0.64189434"
                        z3="-1.21956122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95654663"
                        y3="0.64050531"
                        z3="-0.00000965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.95669762"
                        y3="0.64037903"
                        z3="-0.00047491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.52527728"
                        y3="-0.7241357"
                        z3="0.00036727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.52536815"
                        y3="-0.72428712"
                        z3="0.00014198"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.24774407"
                        y3="0.64057638"
                        z3="2.17193471"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.24823627"
                        y3="0.64052183"
                        z3="2.17173934"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.24808506"
                        y3="0.63795537"
                        z3="-2.17221272"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.24789293"
                        y3="0.6379024"
                        z3="-2.17240836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.34571351"
                        y3="1.17286883"
                        z3="-0.88797559"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.34558119"
                        y3="1.17331281"
                        z3="0.8877459"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.34589656"
                        y3="1.17338016"
                        z3="0.88709274"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.34574582"
                        y3="1.1725132"
                        z3="-0.88862934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069327</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.98025"
                        y3="-1.82704"
                        z3="0.00066"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.98011"
                        y3="-1.82729"
                        z3="0.00066"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.42466"
                        y3="0.64491"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.42481"
                        y3="0.64485"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70554"
                        y3="0.64339"
                        z3="1.21908"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70589"
                        y3="0.64336"
                        z3="1.21897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70573"
                        y3="0.64192"
                        z3="-1.21945"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70569"
                        y3="0.64189"
                        z3="-1.21956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95655"
                        y3="0.64051"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9567"
                        y3="0.64038"
                        z3="-0.00048"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.52528"
                        y3="-0.72414"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.52537"
                        y3="-0.72429"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.24774"
                        y3="0.64058"
                        z3="2.17193"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.24824"
                        y3="0.64052"
                        z3="2.17174"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.24809"
                        y3="0.63796"
                        z3="-2.17221"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.24789"
                        y3="0.6379"
                        z3="-2.17241"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.34571"
                        y3="1.17287"
                        z3="-0.88798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.34558"
                        y3="1.17331"
                        z3="0.88775"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3459"
                        y3="1.17338"
                        z3="0.88709"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.34575"
                        y3="1.17251"
                        z3="-0.88863"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/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-1628.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=000069327-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000069327</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000030 0.000009 0.000584 0.000149</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.662426e-09</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>
                  </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="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">563.7526865204</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-3.980248"
                                 y3="-1.82704"
                                 z3="0.000661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.980107"
                                 y3="-1.827287"
                                 z3="0.00066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.424656"
                                 y3="0.644914"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.424806"
                                 y3="0.644853"
                                 z3="-0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.705543"
                                 y3="0.643389"
                                 z3="1.219084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.705887"
                                 y3="0.64336"
                                 z3="1.218973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.705734"
                                 y3="0.641924"
                                 z3="-1.219451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.705692"
                                 y3="0.641894"
                                 z3="-1.219561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.956547"
                                 y3="0.640505"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.956698"
                                 y3="0.640379"
                                 z3="-0.000475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.525277"
                                 y3="-0.724136"
                                 z3="0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.525368"
                                 y3="-0.724287"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.247744"
                                 y3="0.640576"
                                 z3="2.171935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.248236"
                                 y3="0.640522"
                                 z3="2.171739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.248085"
                                 y3="0.637955"
                                 z3="-2.172213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.247893"
                                 y3="0.637902"
                                 z3="-2.172408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.345714"
                                 y3="1.172869"
                                 z3="-0.887976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.345581"
                                 y3="1.173313"
                                 z3="0.887746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.345897"
                                 y3="1.17338"
                                 z3="0.887093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.345746"
                                 y3="1.172513"
                                 z3="-0.888629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 7.960355 0.000000 3.555504 5.943336 0.000000 5.943472 3.555424 2.849462 0.000000 4.279167 5.435450 1.415485 2.454671 0.000000 5.435717 4.278890 2.454673 1.415484 1.411430 0.000000 4.278656 5.435327 1.415490 2.454672 2.438535 2.817550 0.000000 5.435311 4.278737 2.454672 1.415489 2.817548 2.438534 1.411426 0.000000 2.671468 7.362552 1.531897 4.381355 2.559925 3.859968 2.559921 3.859961 0.000000 7.362702 2.671468 4.381356 1.531899 3.859967 2.559924 3.859963 2.559922 5.913245 0.000000 1.193062 7.586022 2.507370 5.135898 3.362484 4.610618 3.362127 4.610354 1.478411 6.624040 0.000000 7.586194 1.193062 5.135898 2.507370 4.610528 3.362362 4.610441 3.362246 6.624038 1.478411 7.050645 0.000000 4.274358 6.175371 2.179258 3.444033 1.096319 2.173665 3.434425 3.913842 2.763576 4.732515 3.430059 5.418684 0.000000 6.175718 4.273966 3.444034 2.179258 2.173663 1.096318 3.913843 3.434424 4.732515 2.763577 5.418817 3.429849 2.495980 0.000000 4.273441 6.175175 2.179263 3.444036 3.434425 3.913844 1.096319 2.173662 2.763569 4.732510 3.429431 5.418550 4.344149 5.010144 0.000000 6.175081 4.273684 3.444035 2.179262 3.913842 3.434424 2.173661 1.096319 4.732508 2.763569 5.418418 3.429639 5.010142 4.344148 2.495978 0.000000 3.192454 7.966070 2.181164 4.881039 3.419145 4.597291 2.713167 4.099485 1.106050 6.386830 2.102385 7.183295 3.748049 5.545235 2.517031 4.799706 0.000000 3.192466 7.965942 2.181164 4.881043 2.713007 4.099385 3.419276 4.597386 1.106048 6.386836 2.102390 7.183221 2.516718 4.799548 3.748259 5.545377 1.775722 0.000000 7.966221 3.192489 4.881046 2.181166 4.099424 2.713064 4.597357 3.419232 6.386839 1.106048 7.183306 2.102387 4.799608 2.516830 5.545332 3.748187 6.923043 6.691478 0.000000 7.966075 3.192499 4.881038 2.181164 4.597322 3.419188 4.099446 2.713108 6.386828 1.106048 7.183213 2.102386 5.545283 3.748122 4.799648 2.516920 6.691460 6.923104 1.775722 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8N2</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="-3.980256"
                                 y3="1.873775"
                                 z3="-0.000973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.980099"
                                 y3="1.873857"
                                 z3="-0.001226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.424715"
                                 y3="-0.598232"
                                 z3="0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.424747"
                                 y3="-0.59823"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.705641"
                                 y3="-0.596992"
                                 z3="-1.218952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.705789"
                                 y3="-0.596993"
                                 z3="-1.218886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.705754"
                                 y3="-0.594986"
                                 z3="1.219582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.705672"
                                 y3="-0.594985"
                                 z3="1.219647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.956606"
                                 y3="-0.593791"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.956639"
                                 y3="-0.593788"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.525308"
                                 y3="0.770862"
                                 z3="-0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.525337"
                                 y3="0.770866"
                                 z3="-0.000449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.247873"
                                 y3="-0.594379"
                                 z3="-2.171786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.248107"
                                 y3="-0.594377"
                                 z3="-2.17167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.248074"
                                 y3="-0.590795"
                                 z3="2.172361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.247904"
                                 y3="-0.590793"
                                 z3="2.172476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.345756"
                                 y3="-1.12595"
                                 z3="0.88831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.345679"
                                 y3="-1.126788"
                                 z3="-0.887412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.345799"
                                 y3="-1.126994"
                                 z3="-0.886973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.345704"
                                 y3="-1.125733"
                                 z3="0.888748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0503618 0.4321998 0.4113147</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= 3916 NPrTT= 20376 LenC2= 3644 LenP2D= 12970.</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= 136 RedAO= T EigKep= 9.20D-04 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20.</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">-494.500072021915</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.471224694804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028847327111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.595385176905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124160482101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.630336179125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034951002220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.652511871463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022175692338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653345749752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000833878288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653364845927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019096175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653366715998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001870071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323671311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043044687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323855611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323814027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323866360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323875460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323875505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323875509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.653323875521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-494.653323876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.919950077986e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.276077040932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.256760227376e+02</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=44760400.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76206 IEndB=       76206 NGot=  4160749568 MDV=  4117274777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4117274777 LenY=  4117255840</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=   9316 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 4160749228 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=44690260.</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= 9316 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 6.18D-15 1.59D-09 XBig12= 2.23D+02 9.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 6.18D-15 1.59D-09 XBig12= 1.58D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 6.18D-15 1.59D-09 XBig12= 7.77D-01 1.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 6.18D-15 1.59D-09 XBig12= 1.55D-03 1.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.18D-15 1.59D-09 XBig12= 1.80D-07 8.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.18D-15 1.59D-09 XBig12= 1.91D-11 7.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.18D-15 1.59D-09 XBig12= 5.30D-15 1.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 290 with 63 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 108.76 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">143.199 -0.001 87.605 -0.001 0.014 95.471</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">231.101 -0.006 177.283 -0.005 0.034 192.596</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">PT452.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 13:06:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-14.02104 -14.02104 -9.96475 -9.96475 -9.95720 -9.95720 -9.94929 -9.94926 -9.93285 -9.93281 -9.93252 -9.93252 -0.84457 -0.84402 -0.81226 -0.76222 -0.71894 -0.70247 -0.65609 -0.57929 -0.55797 -0.49667 -0.47696 -0.46534 -0.46328 -0.43941 -0.41967 -0.40600 -0.40152 -0.38501 -0.35472 -0.34377 -0.32775 -0.30933 -0.30645 -0.30020 -0.29685 -0.29660 -0.29460 -0.25254 -0.24636</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.06996 -0.06760 -0.01821 -0.01584 -0.01564 -0.01199 0.05265 0.05910 0.06751 0.08524 0.11774 0.11901 0.12282 0.13300 0.13718 0.14328 0.14618 0.14894 0.15608 0.16177 0.19061 0.19907 0.21831 0.23007 0.25847 0.26952 0.27103 0.30287 0.30295 0.30379 0.30875 0.31546 0.31670 0.32291 0.35852 0.36349 0.37044 0.37304 0.37316 0.39032 0.40017 0.40193 0.41742 0.42851 0.43814 0.45355 0.46621 0.48353 0.51294 0.51892 0.52199 0.53480 0.60217 0.60566 0.61524 0.62884 0.65249 0.65702 0.67001 0.69094 0.71003 0.76354 0.78912 0.80362 0.86021 0.86683 0.91425 0.92426 0.94809 0.97141 0.97260 1.01022 1.03988 1.07213 1.08708 1.12732 1.15094 1.26449 1.28030 1.29598 1.30134 1.31280 1.45831 22.26129 22.45270 22.48341 22.53213 22.54488 22.59703 22.61484 22.62622 22.66968 22.75933 31.47435 31.47442</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.006835 -0.006830 0.459906 0.459908 -0.367423 -0.367403 -0.367365 -0.367385 -0.592545 -0.592541 -0.122271 -0.122283 0.240339 0.240344 0.240349 0.240346 0.257927 0.257918 0.257920 0.257922</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.006835 -0.006830 0.459906 0.459908 -0.127084 -0.127059 -0.127016 -0.127039 -0.076700 -0.076698 -0.122271 -0.122283</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">7.20956540e-05 -2.72951156e+00 1.64133093e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43198691e+02 -1.21416480e-03 8.76050099e+01 -1.22731156e-03 1.40679407e-02 9.54707090e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-20.8163 -19.8459 -6.2242 -0.0005 -0.0005 0.0008 2.5011 13.8415 48.3792</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">-20.4654 -19.4166 48.3792 106.6329 179.3158 259.6679 323.1407 352.0189 352.3775 358.5320 368.9655 402.4012 479.6668 494.3028 628.8540 636.0712 707.2563 793.0137 803.1032 847.5117 857.2921 900.2298 921.6395 924.3422 932.3457 965.2410 974.9139 1014.7844 1119.5764 1181.6216 1181.6785 1196.5697 1205.1732 1207.1047 1295.2152 1298.1286 1322.4868 1385.5478 1413.4850 1449.5363 1450.9332 1508.6570 1593.3266 1624.2577 2199.0960 2199.2857 3000.3572 3000.6004 3054.9287 3055.0092 3124.9433 3126.2661 3144.8954 3150.6412</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">4.4456 4.1220 11.2709 8.8736 7.1443 2.5442 6.7415 2.9125 3.4922 2.9911 9.0141 2.8002 3.4134 8.2780 3.6506 6.6471 3.8396 4.1325 2.7793 1.2517 2.5395 1.8185 1.7954 3.8241 4.0604 1.4851 1.3914 3.0614 1.4025 1.1033 1.1193 1.1501 3.7158 1.9070 1.4725 1.5283 1.2452 7.0363 2.5786 1.0937 1.0779 2.5684 6.7507 6.4262 12.4246 12.4216 1.0591 1.0592 1.1008 1.1007 1.0878 1.0880 1.0968 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0011 0.0009 0.0155 0.0594 0.1353 0.1011 0.4148 0.2126 0.2555 0.2265 0.7230 0.2672 0.4627 1.1917 0.8506 1.5845 1.1316 1.5312 1.0561 0.5297 1.0996 0.8683 0.8985 1.9251 2.0796 0.8153 0.7792 1.8575 1.0358 0.9076 0.9209 0.9702 3.1798 1.6372 1.4554 1.5174 1.2831 7.9586 3.0354 1.3540 1.3370 3.4442 10.0974 9.9888 35.4014 35.3991 5.6173 5.6186 6.0530 6.0527 6.2586 6.2654 6.3914 6.4215</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">3.4331 0.0000 0.2699 8.8186 0.3800 4.8662 0.1396 0.0000 0.1675 0.0000 1.3324 0.0000 12.9845 2.4201 18.5558 0.0000 2.6465 11.4345 34.7446 0.0063 25.5249 0.0417 0.0000 1.4918 0.0012 0.0103 0.0000 6.1329 8.4715 0.0018 1.8114 0.1264 0.7701 0.3027 0.1534 1.3590 0.0000 0.2137 6.8191 19.5676 25.0747 22.5959 0.0000 1.3547 8.0527 8.7109 10.1172 7.9674 0.0079 4.8919 0.0001 17.7523 24.6152 0.1904</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 -0.21 -0.06 0.00 -0.21 -0.07 0.00 0.21 -0.07 0.00 0.21 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.08 0.00 -0.39 -0.07 0.00 -0.39 -0.07 0.00 0.39 -0.07 0.00 0.39 -0.07 0.00 -0.09 -0.12 0.00 0.09 -0.12 0.00 0.09 -0.12 0.00 -0.09 -0.12 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.10 0.00 0.00 0.10 0.08 0.00 -0.05 0.08 0.00 0.05 -0.08 0.00 -0.05 -0.08 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 -0.04 0.15 0.00 -0.09 0.15 0.00 0.08 -0.15 0.00 -0.09 -0.15 0.00 0.08 -0.06 -0.19 -0.34 0.06 0.19 -0.34 0.06 -0.19 0.34 -0.06 0.19 0.34 0.46 0.24 0.00 -0.46 0.24 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.01 0.05 0.00 -0.01 0.05 0.00 0.23 0.14 0.00 -0.23 0.14 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 -0.07 0.11 0.00 -0.07 0.11 0.00 0.07 0.11 0.00 0.07 0.11 0.00 0.40 0.03 0.00 0.40 -0.03 0.00 -0.12 -0.19 0.00 -0.12 0.19 0.00 -0.13 -0.10 0.00 -0.13 0.10 0.00 -0.13 -0.10 0.00 -0.13 0.10 0.00 -0.12 -0.18 0.00 -0.12 0.18 0.00 0.08 -0.10 0.00 0.08 0.10 0.00 -0.13 -0.15 0.00 -0.13 0.15 0.00 -0.13 -0.15 0.00 -0.13 0.15 0.00 -0.16 -0.15 0.00 -0.16 -0.15 0.00 -0.16 0.15 0.00 -0.16 0.15 0.00 0.28 -0.10 0.00 -0.28 -0.10 0.00 0.02 0.07 0.00 -0.02 0.07 0.00 0.00 0.21 -0.01 0.00 0.21 -0.01 0.00 0.21 0.01 0.00 0.21 0.01 0.03 -0.18 0.00 -0.03 -0.18 0.00 0.02 -0.20 0.00 -0.02 -0.20 0.00 -0.01 0.25 0.00 0.01 0.25 0.00 -0.01 0.25 0.00 0.01 0.25 0.00 0.10 -0.22 0.00 0.10 -0.22 0.00 -0.10 -0.22 0.00 -0.10 -0.22 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.09 0.01 0.00 0.10 -0.01 0.00 0.10 -0.01 0.00 0.10 0.01 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.09 0.01 0.00 0.10 -0.01 0.00 0.10 -0.01 0.00 0.10 0.01 0.00 0.10 -0.21 -0.16 -0.37 0.21 0.16 -0.37 -0.21 0.16 -0.37 0.21 -0.16 -0.37 0.17 -0.02 0.00 0.17 0.02 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 -0.01 0.19 0.00 -0.01 -0.19 0.00 -0.01 0.19 0.00 -0.01 -0.19 0.00 -0.01 -0.06 0.00 -0.01 0.06 0.00 -0.20 -0.17 0.00 -0.20 0.17 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.13 -0.17 0.00 0.13 -0.17 0.00 0.13 0.17 0.00 0.13 0.17 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 0.03 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.24 0.00 0.00 0.25 0.03 0.01 -0.03 0.03 -0.01 0.03 -0.03 -0.01 -0.03 -0.03 0.01 0.03 0.09 0.34 0.29 -0.09 -0.34 0.29 -0.09 0.34 -0.29 0.09 -0.34 -0.29 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.29 0.00 0.00 -0.28 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.05 0.35 0.27 -0.05 -0.35 0.27 0.05 -0.35 0.26 -0.05 0.35 0.26 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                        id="a9"
                        x3="-2.956547"
                        y3="0.640505"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.956698"
                        y3="0.640379"
                        z3="-0.000475"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.525277"
                        y3="-0.724136"
                        z3="0.000367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.525368"
                        y3="-0.724287"
                        z3="0.000142"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.247744"
                        y3="0.640576"
                        z3="2.171935"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.248236"
                        y3="0.640522"
                        z3="2.171739"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.248085"
                        y3="0.637955"
                        z3="-2.172213"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.247893"
                        y3="0.637902"
                        z3="-2.172408"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.345714"
                        y3="1.172869"
                        z3="-0.887976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.345581"
                        y3="1.173313"
                        z3="0.887746"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.345897"
                        y3="1.17338"
                        z3="0.887093"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.345746"
                        y3="1.172513"
                        z3="-0.888629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.3,10.3,11.1,12.1/rA:20N1N1C3C3C3C3C3C3CCC2C2HHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s4;s1s9;s2s10;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
