<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.32963"
                        y3="-2.54565"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.39332"
                        y3="-0.3095"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.08311"
                        y3="0.9306"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.04597"
                        y3="-0.29927"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.75273"
                        y3="0.89751"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.33436"
                        y3="2.14989"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03614"
                        y3="2.13384"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15136"
                        y3="-1.52335"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.51374"
                        y3="0.93811"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.24354"
                        y3="0.9160"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52375"
                        y3="-1.48662"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.21594"
                        y3="-0.24104"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.75163"
                        y3="-1.54299"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.87874"
                        y3="3.09572"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.60236"
                        y3="3.06504"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.62411"
                        y3="-2.47842"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.03117"
                        y3="1.89688"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.6536"
                        y3="0.39988"
                        z3="0.88318"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.66286"
                        y3="1.93068"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.65355"
                        y3="0.39999"
                        z3="-0.88341"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.10465"
                        y3="-2.40911"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.30487"
                        y3="-0.24521"
                        z3="0.00003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C12H9N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/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-9305.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=000273120.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 3 4 8 6 9 5 13 7 10 7 14 15 11 16 12 17 18 19 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.1573 1.419 1.4393 1.4311 1.4308 1.4306 1.3899 1.43 1.429 1.4909 1.3706 1.0913 1.0898 1.3729 1.0909 1.3724 1.0895 1.1021 1.0979 1.1021 1.425 1.0902 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">3 3 4 2 2 6 2 2 5 4 4 7 3 3 7 5 5 6 2 2 11 3 3 12 5 5 5 18 18 19 8 8 12 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">4 8 8 6 9 9 5 13 13 7 10 10 7 14 14 6 15 15 11 16 16 12 17 17 18 19 20 19 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">118.6772 118.931 122.3918 119.3619 119.3852 121.2528 120.9712 119.1627 119.8662 119.3392 121.2746 119.3862 120.8828 118.5233 120.5939 120.7678 118.6012 120.6311 120.4515 119.1141 120.4344 120.4737 118.6559 120.8704 111.4819 113.1635 111.4815 106.8975 106.5384 106.8976 120.5948 120.666 118.7392 120.1637 120.9942 118.8421</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>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3923</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9829</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 13 13 4 4 10 10 4 4 4 7 7 7 3 3 14 14 2 2 16 16 3 3 17 17 8 8 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">6 9 6 9 5 13 5 13 11 16 11 16 7 14 7 14 12 17 12 17 7 10 7 10 6 15 6 15 18 19 20 18 19 20 5 15 5 15 12 21 12 21 11 22 11 22 9 22 9 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">0.0001 -179.9999 180.0 0.0 0.0003 -179.9994 -179.9996 0.0006 0.0 -179.9999 179.9999 0.0 -0.0003 179.9997 179.9997 -0.0003 0.0 180.0 -179.9999 0.0 -0.0004 179.9994 179.9993 -0.0008 0.0002 -179.9998 -179.9997 0.0003 59.4579 179.9969 -59.4642 -120.5423 -0.0032 120.5357 0.0002 -179.9998 -179.9998 0.0002 -0.0001 -180.0 179.9998 -0.0001 -0.0001 179.9998 179.9999 -0.0001 0.0002 -179.9998 -179.9999 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4656 NPrTT= 24171 LenC2= 4423 LenP2D= 15760.</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= 148 RedAO= T EigKep= 3.15D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 7 out of a maximum of 121</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="60">0.00886 0.01505 0.01679 0.01704 0.01728 0.01849 0.01906 0.01942 0.01965 0.02034 0.02071 0.02080 0.02100 0.02168 0.02201 0.02270 0.07223 0.07241 0.07414 0.09121 0.11102 0.15727 0.16000 0.16000 0.16000 0.16002 0.16005 0.16016 0.16047 0.21895 0.22084 0.22439 0.23837 0.24489 0.24796 0.25023 0.25386 0.32123 0.33449 0.33541 0.33886 0.34671 0.34730 0.34795 0.34818 0.34888 0.34953 0.35573 0.38385 0.38839 0.38900 0.40159 0.40973 0.41026 0.42396 0.46110 0.48515 0.49739 0.50832 1.07966</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53341919D-08.</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">0.00013633 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">2.26264 2.73390 2.73540 2.70763 2.70676 2.70953 2.67421 2.71827 2.70363 2.86512 2.63782 2.07191 2.07027 2.64064 2.07063 2.63770 2.07183 2.08960 2.08293 2.08960 2.70405 2.06982 2.06957 2.06885 2.07511 2.13922 2.07579 2.08165 2.12574 2.12392 2.08212 2.07714 2.06398 2.11706 2.10214 2.11267 2.07450 2.09601 2.12115 2.06812 2.09392 2.10404 2.08013 2.09901 2.10634 2.07387 2.10297 1.94315 1.93936 1.94314 1.88767 1.85974 1.88766 2.10488 2.09183 2.08648 2.09434 2.10006 2.08879 3.14980 3.14139 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 1.03622 3.14154 -1.03632 -2.10538 -0.00005 2.10527 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="111">0.00006 -0.00008 0.00003 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00007 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00005 -0.00006 0.00000 0.00006 -0.00006 -0.00039 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00003 0.00000 0.00002 0.00006 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00004 0.00006 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00005 0.00003 0.00006 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00007 0.00004 0.00007 -0.00008 -0.00003 -0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 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.total" size="111">0.00003 -0.00007 0.00005 0.00006 0.00003 0.00003 -0.00003 0.00004 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00003 0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00008 0.00008 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00007 0.00003 0.00007 -0.00007 -0.00006 -0.00007 0.00000 0.00007 -0.00007 -0.00001 0.00006 -0.00005 -0.00053 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">2.26267 2.73383 2.73545 2.70769 2.70679 2.70956 2.67418 2.71831 2.70366 2.86507 2.63782 2.07192 2.07027 2.64062 2.07064 2.63769 2.07184 2.08962 2.08298 2.08962 2.70410 2.06983 2.06958 2.06887 2.07510 2.13922 2.07580 2.08168 2.12571 2.12391 2.08209 2.07719 2.06399 2.11710 2.10210 2.11266 2.07446 2.09606 2.12114 2.06805 2.09399 2.10405 2.08009 2.09905 2.10634 2.07383 2.10302 1.94322 1.93939 1.94321 1.88760 1.85969 1.88760 2.10487 2.09190 2.08641 2.09433 2.10011 2.08874 3.14927 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 1.03623 3.14154 -1.03633 -2.10537 -0.00005 2.10526 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 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">0.000040 0.000008 0.001011 0.000136</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.158439e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 3 4 8 6 9 5 13 7 10 7 14 15 11 16 12 17 18 19 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.1973 1.4467 1.4475 1.4328 1.4324 1.4338 1.4151 1.4384 1.4307 1.5162 1.3959 1.0964 1.0955 1.3974 1.0957 1.3958 1.0964 1.1058 1.1022 1.1058 1.4309 1.0953 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">3 3 4 2 2 6 2 2 5 4 4 7 3 3 7 5 5 6 2 2 11 3 3 12 5 5 5 18 18 19 8 8 12 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">4 8 8 6 9 9 5 13 13 7 10 10 7 14 14 6 15 15 11 16 16 12 17 17 18 19 20 19 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">118.5364 118.8951 122.5685 118.9342 119.27 121.7957 121.6918 119.2967 119.0116 118.2575 121.2985 120.444 121.0473 118.8603 120.0924 121.5328 118.4947 119.9726 120.5527 119.1829 120.2644 120.6845 118.8241 120.4915 111.334 111.117 111.3339 108.1553 106.5555 108.1551 120.6007 119.8528 119.5465 119.997 120.3243 119.6787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1">A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4701</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 13 13 4 4 10 10 4 4 4 7 7 7 3 3 14 14 2 2 16 16 3 3 17 17 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">6 9 6 9 5 13 5 13 11 16 11 16 7 14 7 14 12 17 12 17 7 10 7 10 6 15 6 15 18 19 20 18 19 20 5 15 5 15 12 21 12 21 11 22 11 22 9 22 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">0.0 179.9999 180.0004 0.0003 -0.0002 180.0007 -180.0007 0.0002 -0.0003 -180.0005 -179.9998 0.0 0.0002 179.9999 180.0003 0.0 -0.0001 -180.0 -180.0002 -0.0001 0.0003 180.0001 -180.0006 -0.0008 -0.0001 -180.0001 -180.0 0.0001 59.3708 179.9971 -59.3768 -120.6294 -0.003 120.623 -0.0001 -180.0002 180.0002 0.0001 0.0001 180.0 180.0003 0.0002 -0.0001 180.0001 -180.0002 0.0 0.0001 -180.0001 180.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.329632"
                                 y3="-2.545646"
                                 z3="-0.000387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.393323"
                                 y3="-0.309503"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.083112"
                                 y3="0.930598"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.045967"
                                 y3="-0.299274"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.752729"
                                 y3="0.897512"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.334356"
                                 y3="2.149891"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.036144"
                                 y3="2.133842"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.151363"
                                 y3="-1.523348"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.513736"
                                 y3="0.93811"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.243542"
                                 y3="0.916004"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.523748"
                                 y3="-1.486619"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.21594"
                                 y3="-0.241039"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.75163"
                                 y3="-1.542988"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.878738"
                                 y3="3.095722"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.602363"
                                 y3="3.065036"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.624108"
                                 y3="-2.478416"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.03117"
                                 y3="1.89688"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.653598"
                                 y3="0.399884"
                                 z3="0.883183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.662857"
                                 y3="1.93068"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.653553"
                                 y3="0.399991"
                                 z3="-0.883414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.104648"
                                 y3="-2.409107"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.304874"
                                 y3="-0.245213"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/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">1.3741506 0.7272801 0.4769889</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.09334 -0.05252 -0.03967 -0.00233 0.02508 0.06672 0.08859 0.09151 0.10088 0.11481 0.12548 0.12937 0.14177 0.14198 0.14436 0.15590 0.16952 0.17797 0.20437 0.21194 0.22330 0.23166 0.23340 0.23799 0.26002 0.26035 0.26488 0.27202 0.28713 0.29979 0.31136 0.32879 0.33181 0.33886 0.34911 0.35172 0.36147 0.36408 0.37051 0.38113 0.38196 0.38954 0.39381 0.40334 0.40601 0.42458 0.43686 0.45344 0.46297 0.46304 0.47334 0.50486 0.50689 0.52747 0.53689 0.58261 0.58999 0.59250 0.61018 0.62853 0.64127 0.65417 0.66559 0.68966 0.72524 0.76362 0.78849 0.80719 0.86475 0.89700 0.91387 0.92144 0.94317 0.96539 0.98472 0.99330 1.02161 1.06418 1.06739 1.08960 1.12037 1.15391 1.17775 1.18410 1.20619 1.22386 1.28353 1.31841 1.39975 1.42075 1.45930 22.25144 22.46185 22.54840 22.55985 22.60081 22.63876 22.65182 22.67644 22.70183 22.72811 22.76930 22.80658 31.51479</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.16034 0.82967 0.94335 0.75183 0.88674 1.02575 0.83450 0.18865 0.16224 0.21936 1.17432 0.81371 0.75448 0.46145 0.91172 0.93320 0.77460 -0.07105 -0.13995 0.21265 1.17431 0.81380 0.75550 0.43431 0.92893 0.92071 0.77835 -0.13421 -0.30132 0.20601 1.17422 0.81384 0.74932 0.41447 0.92142 0.88809 0.85001 -0.14032 -0.03810 0.21840 1.17439 0.81384 0.76093 0.39505 0.92189 0.92138 0.74189 -0.10528 -0.17024 0.19665 1.17437 0.81394 0.75722 0.53597 0.94401 0.93449 0.74348 0.18370 0.12758 0.23478 1.17435 0.81401 0.75188 0.54117 0.93754 0.92685 0.76919 0.14505 0.14684 0.24731 1.17434 0.81397 0.75288 0.54080 0.93852 0.93345 0.76171 0.05378 0.15275 0.23396 1.17435 0.81398 0.75405 0.53591 0.91775 0.95179 0.75992 0.08416 0.19516 0.24494 1.17414 0.81428 0.72213 0.73615 0.87541 0.94543 0.93549 0.13864 0.25366 0.23012 1.17439 0.81409 0.75589 0.52412 0.93654 0.93429 0.74908 0.01636 0.09936 0.23943 1.17438 0.81412 0.75466 0.52491 0.94837 0.92006 0.75568 0.15442 -0.04237 0.23921 1.17453 0.81346 0.78143 0.32001 0.83932 0.92798 0.80275 0.23495 0.18958 0.21025 0.51743 0.23776 0.51796 0.23690 0.51557 0.22437 0.51868 0.23530 0.50686 0.24505 0.51363 0.24737 0.50685 0.24504 0.51780 0.24513 0.51861 0.24531</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9549 3.7169 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1996</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.3112 -75.2183 -79.1288</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7192 -0.0011 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9083 -0.9988 -4.9094 -10.7192 -0.0011 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.9990 34.5941 0.0095 35.6574 25.8852 0.0066 -6.2178 -4.9672 0.0084 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1825.9533 -1063.6252 -92.3526 -67.4503 -0.0317 -77.4339 -0.0298 -0.0249 -0.0159 -528.9981 -362.5343 -209.3628 -0.0169 -0.0214 14.1327</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="-2.370458"
                                 y3="-2.580548"
                                 z3="-0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.400564"
                                 y3="-0.317224"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.105696"
                                 y3="0.94602"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.046858"
                                 y3="-0.301221"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.776939"
                                 y3="0.91104"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.348874"
                                 y3="2.162102"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.046846"
                                 y3="2.14143"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.158462"
                                 y3="-1.533181"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.539516"
                                 y3="0.948525"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.293083"
                                 y3="0.917397"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.55542"
                                 y3="-1.499472"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.253909"
                                 y3="-0.250614"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.764562"
                                 y3="-1.54783"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8845"
                                 y3="3.118772"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.608156"
                                 y3="3.082249"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.629214"
                                 y3="-2.492619"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.066418"
                                 y3="1.909978"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.697578"
                                 y3="0.394312"
                                 z3="0.886198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.685878"
                                 y3="1.947275"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.697545"
                                 y3="0.394432"
                                 z3="-0.886443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.12339"
                                 y3="-2.436007"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.349042"
                                 y3="-0.241817"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.577876 0.000000 4.951801 1.446719 0.000000 2.635763 1.447510 2.487790 0.000000 3.541674 2.500031 2.882847 1.415131 0.000000 5.466945 2.479865 1.432353 2.831259 2.466624 0.000000 4.903980 2.853064 2.462203 2.442651 1.430697 1.395872 0.000000 3.681067 1.432815 2.479762 2.526096 3.819790 3.782928 4.285574 0.000000 6.046669 2.485405 1.433821 3.797886 4.316617 2.504332 3.779551 2.840101 0.000000 3.617576 3.894525 4.398873 2.555496 1.516158 3.848784 2.558093 5.081494 5.832682 0.000000 5.043115 2.457868 2.842908 3.796342 4.957812 4.275040 5.121765 1.397365 2.448049 6.328210 0.000000 6.087865 2.854123 2.459014 4.301065 5.163223 3.776298 4.921216 2.456802 1.395813 6.650366 1.430920 0.000000 1.197337 2.490414 3.802324 1.438448 2.458902 4.269684 3.758425 2.923060 4.975628 2.900642 4.320253 5.183418 0.000000 6.563308 3.469909 2.183983 3.927658 3.457938 1.096410 2.164554 4.660013 2.729294 4.722103 4.911227 4.119085 5.366070 0.000000 5.713875 3.948591 3.453762 3.429712 2.177759 2.162553 1.095541 5.381112 4.664328 2.743276 6.190923 5.894714 4.632720 2.492924 0.000000 3.000961 2.187378 3.471495 2.758884 4.168270 4.663155 4.927838 1.095731 3.935827 5.197367 2.167167 3.451900 2.573478 5.617196 6.007077 0.000000 7.051556 3.473788 2.184867 4.669950 4.945299 2.729214 4.119770 3.936450 1.096365 6.436495 3.447530 2.168712 5.940943 2.494383 4.819321 5.032179 0.000000 3.375938 4.252818 4.915402 2.880198 2.177454 4.503799 3.296088 5.299221 6.324064 1.105767 6.593311 7.037358 2.879921 5.404021 3.517965 5.276449 6.988143 0.000000 4.715030 4.671934 4.895068 3.467010 2.172057 4.040467 2.646165 5.964998 6.305000 1.102241 7.129787 7.279517 3.988385 4.718131 2.367508 6.191339 6.752399 1.788075 0.000000 3.375925 4.252843 4.915399 2.880234 2.177452 4.503769 3.296050 5.299267 6.324063 1.105768 6.593348 7.037374 2.880009 5.403979 3.517904 5.276516 6.988128 1.772641 1.788073 0.000000 5.495750 3.450076 3.938171 4.684899 5.934303 5.370339 6.192236 2.162415 3.434526 7.239921 1.095303 2.189287 4.967991 5.989006 7.269022 2.494819 4.346358 7.437852 8.098104 7.437899 0.000000 7.114868 3.949198 3.454019 5.396226 6.233516 4.666923 5.898768 3.442008 2.165941 7.729544 2.190610 1.095168 6.251545 4.826656 6.821849 4.347785 2.505064 8.120222 8.327788 8.120237 2.513303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3514657 0.7095112 0.4666155</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4656 NPrTT= 24171 LenC2= 4412 LenP2D= 15685.</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= 148 RedAO= T EigKep= 3.31D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</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">-516.542809253313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.587248678116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044439424803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.639611941989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052363263873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.456717985699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.182893956290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.705970747786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249252762087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717506264513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011535516728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717913376572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000407112058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717963424592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050048021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717968866636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005442044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717868546429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100320207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717867694615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000851814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717868942678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001248064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717868959652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717869014504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717869017723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717869017837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717869017866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717869017870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-516.717869018</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.145789960039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.572240731122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.546066827260e+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=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   402653184 MDV=   341775252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775252 LenY=   341752907</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=  11026 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">7.69110977e-01 1.46233920e+00 1.70435663e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043921809 -0.076405736 -0.000012871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003756484 -0.013264035 0.000000377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007490384 0.013704722 -0.000000357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008991955 -0.008053312 0.000012097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004705869 0.015201261 0.000001048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018524391 0.001171122 0.000000401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014495603 -0.001836573 -0.000001450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017263094 -0.001978227 0.000000105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007867043 0.013459296 -0.000000030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014987971 -0.001626667 0.000000002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016680352 -0.002716119 0.000000097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011251048 -0.011815414 0.000000137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039509578 0.070390646 0.000000301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798243 0.003002003 0.000000159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002122157 0.002757834 -0.000000064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804824 -0.002679565 -0.000000006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209626 0.004028273 -0.000000016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236046 -0.002336591 0.001667846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635676 0.003884335 0.000000098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001235676 -0.002335964 -0.001667925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000976602 -0.003532244 -0.000000090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004328722 0.000980955 0.000000141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076405736</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016107652</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">-516.724489361932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724528434384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039072452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529055746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529177776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529271693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529274042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529274541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529274579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724529274587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-516.724529275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.139638112858e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.557309957663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.475092740406e+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=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   402653184 MDV=   341775252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775252 LenY=   341752907</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=  11026 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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-14.016655 -9.950736 -9.949661 -9.944531 -9.939205 -9.933377 -9.927683 -9.923761 -9.920792 -9.920561 -9.919826 -9.917810 -9.904869 -0.840352 -0.813677 -0.770053 -0.728809 -0.705566 -0.676169 -0.642997 -0.591388 -0.569212 -0.557029 -0.499677 -0.476920 -0.451876 -0.438970 -0.415131 -0.394167 -0.393790 -0.392619 -0.367456 -0.360150 -0.358416 -0.338865 -0.325228 -0.319939 -0.315733 -0.299494 -0.297590 -0.294028 -0.262316 -0.235591 -0.209735 -0.099131 -0.056063 -0.043994 -0.015515 0.018184 0.056535 0.084342 0.088962 0.098135 0.111678 0.121665 0.125458 0.132638 0.138702 0.143771 0.152947 0.166317 0.172853 0.199991 0.206978 0.217222 0.226899 0.232663 0.234086 0.254312 0.257845 0.259996 0.267952 0.287967 0.299586 0.308734 0.324806 0.327820 0.338764 0.341313 0.345257 0.355187 0.360423 0.365825 0.377205 0.381457 0.384995 0.389712 0.394090 0.403198 0.418685 0.424880 0.449710 0.450391 0.460259 0.465942 0.495364 0.503578 0.517340 0.524568 0.574314 0.585091 0.585231 0.602878 0.614394 0.633604 0.637482 0.653825 0.672036 0.715166 0.758721 0.781191 0.802444 0.846845 0.868540 0.896348 0.916511 0.938271 0.960269 0.981107 0.988300 1.015055 1.057947 1.060032 1.085174 1.115557 1.154159 1.169287 1.184452 1.202359 1.215408 1.271015 1.312295 1.390235 1.411238 1.450458 22.247889 22.460738 22.548454 22.558102 22.592987 22.629023 22.637020 22.663861 22.685540 22.716798 22.750181 22.785533 31.498054</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">22.047906 15.953374 15.947159 15.955433 15.953254 15.953347 15.954123 15.954451 15.954255 15.955516 15.955893 15.954145 15.955543 2.110003 1.594655 1.520139 1.610917 1.560034 1.636816 1.548583 1.532011 1.414238 1.536253 1.353237 1.258100 1.404812 1.352228 1.226445 1.267736 0.912946 1.367547 1.359470 0.963885 1.242922 1.326891 1.207136 1.489741 1.572562 1.817995 1.055966 1.534325 1.241747 1.191643 1.276524 1.458076 1.458910 1.466368 1.887918 1.636593 1.750356 1.289328 1.131967 1.152664 1.277980 1.215621 1.127277 1.867023 1.235557 1.188292 1.180306 0.972282 1.464684 1.431845 1.146449 1.284960 1.413770 1.298793 0.996024 1.369708 1.437200 1.349848 1.361262 1.362713 1.344740 1.224687 1.678375 1.732788 1.397670 2.301069 1.661420 1.843412 1.450949 1.908707 2.007477 1.383934 1.917811 1.806767 2.024097 1.540972 2.129933 2.268959 1.951477 1.473034 1.555116 1.892548 2.049552 1.547622 2.151411 2.302824 2.317943 2.242514 1.661193 2.236341 2.472100 1.839491 3.199367 2.297543 2.744141 2.405475 2.041672 2.220239 2.379593 3.454809 3.047645 3.064801 2.883816 2.952683 3.006082 2.981404 2.901232 3.038924 3.087017 2.516331 2.870209 2.689774 2.864442 2.789379 2.965411 2.781108 2.879776 2.818362 2.746613 3.562333 3.070641 2.878363 57.413228 57.407956 57.408773 57.399613 57.410535 57.398794 57.411477 57.401289 57.400110 57.396017 57.389013 57.378072 80.058574</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.139638112858D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT829.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T18:11:32.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.002431 0.174872 0.423607 0.148643 0.349500 -0.449547 -0.454194 -0.356147 -0.431997 -0.825435 -0.243551 -0.243446 -0.294255 0.244812 0.245137 0.260062 0.246021 0.248098 0.238994 0.248101 0.237070 0.236086</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="39">-9.93338 -9.92768 -9.92376 -9.92079 -9.92056 -9.91983 -9.91781 -9.90487 -0.84035 -0.81368 -0.77005 -0.72881 -0.70557 -0.67617 -0.64300 -0.59139 -0.56921 -0.55703 -0.49968 -0.47692 -0.45188 -0.43897 -0.41513 -0.39417 -0.39379 -0.39262 -0.36746 -0.36015 -0.35842 -0.33887 -0.32523 -0.31994 -0.31573 -0.29949 -0.29759 -0.29403 -0.26232 -0.23559 -0.20974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.09913 -0.05606 -0.04399 -0.01551 0.01818 0.05654 0.08434 0.08896 0.09813 0.11168 0.12167 0.12546 0.13264 0.13870 0.14377 0.15295 0.16632 0.17285 0.19999 0.20698 0.21722 0.22690 0.23266 0.23409 0.25431 0.25784 0.26000 0.26795 0.28797 0.29959 0.30873 0.32481 0.32782 0.33876 0.34131 0.34526 0.35519 0.36042 0.36582 0.37720 0.38146 0.38500 0.38971 0.39409 0.40320 0.41868 0.42488 0.44971 0.45039 0.46026 0.46594 0.49536 0.50358 0.51734 0.52457 0.57431 0.58509 0.58523 0.60288 0.61439 0.63360 0.63748 0.65382 0.67204 0.71517 0.75872 0.78119 0.80244 0.84684 0.86854 0.89635 0.91651 0.93827 0.96027 0.98111 0.98830 1.01505 1.05795 1.06003 1.08517 1.11556 1.15416 1.16929 1.18445 1.20236 1.21541 1.27102 1.31230 1.39024 1.41124 1.45046 22.24789 22.46074 22.54845 22.55810 22.59299 22.62902 22.63702 22.66386 22.68554 22.71680 22.75018 22.78553 31.49805</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-14.01665 -9.95074 -9.94966 -9.94453 -9.93921 -9.93338 -9.92768 -9.92376 -9.92079 -9.92056 -9.91983 -9.91781 -9.90487 -0.84035 -0.81368 -0.77005 -0.72881 -0.70557 -0.67617 -0.64300 -0.59139 -0.56921 -0.55703 -0.49968 -0.47692 -0.45188 -0.43897 -0.41513 -0.39417 -0.39379 -0.39262 -0.36746 -0.36015 -0.35842 -0.33887 -0.32523 -0.31994 -0.31573 -0.29949 -0.29759 -0.29403 -0.26232 -0.23559 -0.20974 -0.09913 -0.05606 -0.04399 -0.01551 0.01818 0.05654 0.08434 0.08896 0.09813 0.11168 0.12167 0.12546 0.13264 0.13870 0.14377 0.15295 0.16632 0.17285 0.19999 0.20698 0.21722 0.22690 0.23266 0.23409 0.25431 0.25784 0.26000 0.26795 0.28797 0.29959 0.30873 0.32481 0.32782 0.33876 0.34131 0.34526 0.35519 0.36042 0.36582 0.37720 0.38146 0.38500 0.38971 0.39409 0.40320 0.41868 0.42488 0.44971 0.45039 0.46026 0.46594 0.49536 0.50358 0.51734 0.52457 0.57431 0.58509 0.58523 0.60288 0.61439 0.63360 0.63748 0.65382 0.67204 0.71517 0.75872 0.78119 0.80244 0.84684 0.86854 0.89635 0.91651 0.93827 0.96027 0.98111 0.98830 1.01505 1.05795 1.06003 1.08517 1.11556 1.15416 1.16929 1.18445 1.20236 1.21541 1.27102 1.31230 1.39024 1.41124 1.45046 22.24789 22.46074 22.54845 22.55810 22.59299 22.62902 22.63702 22.66386 22.68554 22.71680 22.75018 22.78553 31.49805</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">4   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">5   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">6   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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">9   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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <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  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.16043 0.82962 0.95026 0.77460 0.87538 1.00005 0.82971 0.20186 0.17364 0.23475 1.17435 0.81373 0.75342 0.48210 0.90461 0.92558 0.77099 -0.08257 -0.14486 0.21403 1.17434 0.81383 0.75498 0.44840 0.92418 0.91295 0.77475 -0.14340 -0.29841 0.20858 1.17426 0.81387 0.74811 0.44216 0.91394 0.87912 0.84449 -0.14884 -0.04804 0.22587 1.17444 0.81387 0.76000 0.42048 0.91205 0.91151 0.73651 -0.10397 -0.15060 0.19915 1.17440 0.81397 0.75632 0.55248 0.93356 0.93191 0.74021 0.18785 0.12306 0.23868 1.17438 0.81404 0.75162 0.55188 0.92710 0.92456 0.76522 0.13650 0.14081 0.25228 1.17437 0.81399 0.75216 0.55850 0.92923 0.93057 0.75740 0.05562 0.14719 0.23761 1.17438 0.81400 0.75319 0.55405 0.91262 0.94365 0.75603 0.07917 0.19438 0.24859 1.17417 0.81430 0.72200 0.74022 0.86211 0.94278 0.93410 0.13895 0.24566 0.23033 1.17442 0.81411 0.75603 0.53432 0.92613 0.93096 0.74432 0.02077 0.09577 0.24320 1.17441 0.81415 0.75476 0.53477 0.94296 0.91153 0.75120 0.15010 -0.03583 0.24315 1.17459 0.81353 0.78412 0.35755 0.82559 0.91279 0.78870 0.23419 0.17793 0.21770 0.51481 0.24294 0.51545 0.24486 0.51302 0.22844 0.51541 0.24159 0.50521 0.24664 0.51175 0.25485 0.50521 0.24664 0.51521 0.25059 0.51551 0.25162</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.030286 0.188624 0.429796 0.155052 0.326557 -0.452433 -0.438390 -0.356623 -0.430051 -0.804615 -0.240029 -0.241188 -0.286689 0.242247 0.239686 0.258540 0.243009 0.248154 0.233399 0.248156 0.234204 0.232877</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">8.14339640e-01 1.48720133e+00 1.40460826e-04</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">2.0698 3.7801 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3097</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.2904 -75.2570 -79.6967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8981 -0.0007 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1243 -0.8423 -5.2820 -10.8981 -0.0007 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.1892 36.0932 0.0102 36.8318 26.9785 0.0065 -6.2352 -4.7104 0.0077 0.0038</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1870.2046 -1080.7542 -93.6815 -70.6513 -0.0289 -82.3448 -0.0245 -0.0265 -0.0141 -541.4281 -372.9086 -213.8613 -0.0141 -0.0190 13.5985</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">-516.7245293</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.985E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.26E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.553247,-0.626193,-3.9270539,-8.1024528,-0.0004871,-0.0008795</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8143396 1.4872013 0.0001405</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="-2.37045847"
                        y3="-2.58054786"
                        z3="-0.00032431">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000886 -0.000036817 0.000008214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000467 0.000039414 0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002591 -0.000022704 -0.000000792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006034 0.000006410 0.000008267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017307 -0.000012300 0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002616 0.000003500 0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004839 0.000005408 -0.000000760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021872 -0.000009262 0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005504 -0.000003800 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000049024 -0.000008406 0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013860 -0.000018077 0.000000121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006381 0.000018225 0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018521 0.000029016 -0.000016243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004162 0.000001153 0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008591 -0.000004252 -0.000000062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003644 0.000000225 -0.000000237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002579 0.000006542 -0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011853 -0.000003166 0.000003768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013267 0.000010061 0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011653 -0.000003242 -0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008316 0.000003763 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004377 -0.000001691 -0.000000103</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.40056406"
                        y3="-0.31722436"
                        z3="-0.00003266"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.10569631"
                        y3="0.94601961"
                        z3="-0.00000299"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.04685782"
                        y3="-0.3012212"
                        z3="-0.00005993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.77693885"
                        y3="0.91104033"
                        z3="-0.00005359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.34887363"
                        y3="2.16210157"
                        z3="-0.00000264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.04684558"
                        y3="2.14142973"
                        z3="-0.00002592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15846171"
                        y3="-1.53318076"
                        z3="-0.00002394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.53951552"
                        y3="0.94852541"
                        z3="0.00002726"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.29308345"
                        y3="0.91739676"
                        z3="-0.00007914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55542019"
                        y3="-1.49947162"
                        z3="0.00000575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.25390941"
                        y3="-0.25061411"
                        z3="0.00003083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76456183"
                        y3="-1.54783016"
                        z3="-0.000074"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.88450034"
                        y3="3.11877214"
                        z3="0.00002177"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.60815629"
                        y3="3.08224856"
                        z3="-0.00002202"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.62921385"
                        y3="-2.49261949"
                        z3="-0.00003794"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.06641761"
                        y3="1.90997794"
                        z3="0.00004917"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.69757834"
                        y3="0.39431178"
                        z3="0.88619826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.6858779"
                        y3="1.94727468"
                        z3="-0.00001836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.69754495"
                        y3="0.39443155"
                        z3="-0.88644308"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1233902"
                        y3="-2.43600681"
                        z3="0.00001214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34904168"
                        y3="-0.2418167"
                        z3="0.00005634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H9N)]</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="-2.37046"
                        y3="-2.58055"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.40056"
                        y3="-0.31722"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.1057"
                        y3="0.94602"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.04686"
                        y3="-0.30122"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.77694"
                        y3="0.91104"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.34887"
                        y3="2.1621"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.04685"
                        y3="2.14143"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15846"
                        y3="-1.53318"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.53952"
                        y3="0.94853"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.29308"
                        y3="0.9174"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55542"
                        y3="-1.49947"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.25391"
                        y3="-0.25061"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76456"
                        y3="-1.54783"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8845"
                        y3="3.11877"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.60816"
                        y3="3.08225"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.62921"
                        y3="-2.49262"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.06642"
                        y3="1.90998"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.69758"
                        y3="0.39431"
                        z3="0.8862"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.68588"
                        y3="1.94728"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.69755"
                        y3="0.39443"
                        z3="-0.88644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.12339"
                        y3="-2.43601"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34904"
                        y3="-0.24182"
                        z3="0.00006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C12H9N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/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-24211.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=000273120-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000187 0.000041 0.003555 0.000956</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.642540e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">679.1123362700</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-2.370458"
                                 y3="-2.580548"
                                 z3="-0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.400564"
                                 y3="-0.317224"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.105696"
                                 y3="0.94602"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.046858"
                                 y3="-0.301221"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.776939"
                                 y3="0.91104"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.348874"
                                 y3="2.162102"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.046846"
                                 y3="2.14143"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.158462"
                                 y3="-1.533181"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.539516"
                                 y3="0.948525"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.293083"
                                 y3="0.917397"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.55542"
                                 y3="-1.499472"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.253909"
                                 y3="-0.250614"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.764562"
                                 y3="-1.54783"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8845"
                                 y3="3.118772"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.608156"
                                 y3="3.082249"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.629214"
                                 y3="-2.492619"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.066418"
                                 y3="1.909978"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.697578"
                                 y3="0.394312"
                                 z3="0.886198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.685878"
                                 y3="1.947275"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.697545"
                                 y3="0.394432"
                                 z3="-0.886443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.12339"
                                 y3="-2.436007"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.349042"
                                 y3="-0.241817"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.577876 0.000000 4.951801 1.446719 0.000000 2.635763 1.447510 2.487790 0.000000 3.541674 2.500030 2.882847 1.415131 0.000000 5.466946 2.479865 1.432353 2.831259 2.466625 0.000000 4.903981 2.853064 2.462203 2.442651 1.430698 1.395873 0.000000 3.681067 1.432816 2.479762 2.526096 3.819790 3.782929 4.285575 0.000000 6.046669 2.485405 1.433822 3.797887 4.316618 2.504333 3.779552 2.840101 0.000000 3.617576 3.894524 4.398872 2.555495 1.516157 3.848784 2.558093 5.081494 5.832682 0.000000 5.043114 2.457868 2.842909 3.796342 4.957812 4.275040 5.121766 1.397365 2.448049 6.328210 0.000000 6.087865 2.854122 2.459014 4.301065 5.163223 3.776298 4.921216 2.456802 1.395812 6.650365 1.430920 0.000000 1.197337 2.490414 3.802324 1.438448 2.458901 4.269685 3.758425 2.923061 4.975628 2.900641 4.320253 5.183418 0.000000 6.563307 3.469908 2.183982 3.927658 3.457938 1.096409 2.164554 4.660013 2.729295 4.722102 4.911227 4.119085 5.366070 0.000000 5.713876 3.948591 3.453761 3.429712 2.177759 2.162553 1.095541 5.381112 4.664329 2.743276 6.190923 5.894714 4.632720 2.492924 0.000000 3.000960 2.187378 3.471494 2.758884 4.168269 4.663155 4.927838 1.095730 3.935826 5.197367 2.167166 3.451900 2.573478 5.617195 6.007077 0.000000 7.051556 3.473788 2.184867 4.669951 4.945299 2.729215 4.119771 3.936450 1.096366 6.436495 3.447531 2.168712 5.940943 2.494384 4.819322 5.032179 0.000000 3.375939 4.252818 4.915402 2.880197 2.177454 4.503799 3.296088 5.299221 6.324065 1.105767 6.593310 7.037357 2.879921 5.404020 3.517965 5.276449 6.988143 0.000000 4.715030 4.671934 4.895068 3.467010 2.172057 4.040467 2.646164 5.964998 6.305001 1.102242 7.129787 7.279516 3.988385 4.718131 2.367508 6.191339 6.752399 1.788074 0.000000 3.375925 4.252843 4.915399 2.880234 2.177452 4.503770 3.296049 5.299267 6.324063 1.105768 6.593348 7.037374 2.880010 5.403979 3.517904 5.276516 6.988129 1.772641 1.788073 0.000000 5.495749 3.450076 3.938172 4.684899 5.934303 5.370339 6.192237 2.162415 3.434526 7.239920 1.095303 2.189287 4.967991 5.989006 7.269022 2.494818 4.346358 7.437852 8.098104 7.437899 0.000000 7.114868 3.949198 3.454019 5.396227 6.233516 4.666923 5.898769 3.442008 2.165941 7.729544 2.190611 1.095168 6.251546 4.826656 6.821849 4.347784 2.505064 8.120222 8.327789 8.120237 2.513303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H9N</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="-2.189416"
                                 y3="2.743315"
                                 z3="0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.449566"
                                 y3="0.327332"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.082341"
                                 y3="-0.973665"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.996455"
                                 y3="0.392976"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.793735"
                                 y3="-0.776186"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.258147"
                                 y3="-2.145134"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.134186"
                                 y3="-2.045789"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.274827"
                                 y3="1.498615"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.513738"
                                 y3="-1.057021"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.307825"
                                 y3="-0.697037"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.667661"
                                 y3="1.386184"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.294615"
                                 y3="0.099925"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.64272"
                                 y3="1.678073"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.738973"
                                 y3="-3.130486"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.747657"
                                 y3="-2.953458"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.800525"
                                 y3="2.486371"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.985584"
                                 y3="-2.046656"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.682179"
                                 y3="-0.151974"
                                 z3="-0.886246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.758071"
                                 y3="-1.703126"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.682153"
                                 y3="-0.152096"
                                 z3="0.886395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.287539"
                                 y3="2.289201"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.387509"
                                 y3="0.029387"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H9N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3514655 0.7095112 0.4666155</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= 4656 NPrTT= 24171 LenC2= 4412 LenP2D= 15685.</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= 148 RedAO= T EigKep= 3.31D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22.</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">-516.562699887214</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.595294720032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032594832818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.628523811523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033229091491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.520287744068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108236067455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.719412234533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199124490465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.723934166182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004521931650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724411070039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000476903857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724508106548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097036509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724516922940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008816392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724564891733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047968793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724563672767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001218966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565137578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001464811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565137798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565164473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565166799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565166913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565166928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.724565166927</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">-516.724565167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.139637209755e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.557309792170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.475091697571e+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=62532077.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86326 IEndB=       86326 NGot=   402653184 MDV=   341775008</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775008 LenY=   341752663</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=  11026 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652812 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=62452381.</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= 11026 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.63D-15 1.45D-09 XBig12= 5.24D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.63D-15 1.45D-09 XBig12= 1.79D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.63D-15 1.45D-09 XBig12= 1.56D+00 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.63D-15 1.45D-09 XBig12= 5.15D-04 3.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.63D-15 1.45D-09 XBig12= 1.11D-07 3.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 6.63D-15 1.45D-09 XBig12= 1.57D-11 3.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.63D-15 1.45D-09 XBig12= 1.88D-15 4.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 325 with 69 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 136.16 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">192.350 0.365 159.809 -0.004 0.004 56.324</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">390.303 -7.735 382.526 -0.012 0.015 85.134</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">PT811.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T18:15:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.01666 -9.95074 -9.94966 -9.94453 -9.93921 -9.93338 -9.92769 -9.92376 -9.92079 -9.92056 -9.91983 -9.91781 -9.90486 -0.84035 -0.81368 -0.77006 -0.72881 -0.70557 -0.67617 -0.64300 -0.59139 -0.56921 -0.55703 -0.49968 -0.47692 -0.45188 -0.43897 -0.41513 -0.39416 -0.39379 -0.39262 -0.36746 -0.36015 -0.35841 -0.33886 -0.32523 -0.31994 -0.31573 -0.29950 -0.29759 -0.29403 -0.26232 -0.23559 -0.20974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.09913 -0.05606 -0.04400 -0.01552 0.01818 0.05653 0.08434 0.08896 0.09813 0.11168 0.12166 0.12546 0.13264 0.13870 0.14378 0.15295 0.16633 0.17285 0.19999 0.20698 0.21722 0.22690 0.23267 0.23408 0.25431 0.25785 0.26000 0.26797 0.28796 0.29959 0.30873 0.32481 0.32781 0.33877 0.34132 0.34526 0.35519 0.36042 0.36583 0.37721 0.38146 0.38500 0.38973 0.39410 0.40319 0.41868 0.42488 0.44971 0.45040 0.46026 0.46594 0.49536 0.50358 0.51734 0.52456 0.57432 0.58510 0.58522 0.60288 0.61440 0.63360 0.63749 0.65382 0.67203 0.71516 0.75873 0.78119 0.80241 0.84684 0.86854 0.89635 0.91651 0.93825 0.96026 0.98111 0.98829 1.01505 1.05794 1.06004 1.08518 1.11555 1.15415 1.16928 1.18445 1.20237 1.21541 1.27100 1.31229 1.39023 1.41124 1.45046 22.24789 22.46073 22.54845 22.55810 22.59298 22.62902 22.63702 22.66386 22.68554 22.71679 22.75018 22.78553 31.49805</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.030262 0.188661 0.429597 0.154922 0.326754 -0.452390 -0.438426 -0.356619 -0.429952 -0.804598 -0.240048 -0.241195 -0.286692 0.242244 0.239701 0.258525 0.242996 0.248146 0.233394 0.248148 0.234208 0.232884</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.030262 0.188661 0.429597 0.154922 0.326754 -0.210146 -0.198724 -0.098094 -0.186955 -0.074911 -0.005840 -0.008311 -0.286692</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">7.29238405e-01 -1.53074447e+00 -1.40119198e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92349536e+02 3.65480580e-01 1.59808897e+02 -4.18770194e-03 3.71747234e-03 5.63237136e+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">-7.2573 -0.0003 0.0003 0.0009 5.0181 9.8172 51.7807 93.9121 120.8780</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">51.7692 93.9113 120.8779 128.1553 197.0121 257.6934 275.6524 385.4723 389.8307 423.3663 453.9966 458.6852 511.6239 532.5283 587.3735 588.4522 666.9346 680.1751 718.8335 761.0499 801.2011 836.0390 844.8241 893.1549 915.5802 963.6315 983.0944 998.4568 1008.5110 1030.6825 1044.0983 1066.5594 1154.2572 1174.4899 1188.3403 1238.8146 1249.8518 1279.4624 1348.7874 1397.6541 1402.7326 1416.3742 1429.7053 1461.4648 1466.3879 1472.3081 1518.1131 1572.3437 1596.8789 1630.2978 2163.1011 2984.1675 3062.2115 3096.0500 3125.4644 3126.7761 3134.6103 3148.9147 3151.7237 3166.6840</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">1.0439 4.4255 3.7508 9.0927 4.3367 3.3089 3.9866 3.9072 4.5769 6.1853 3.4975 6.8774 3.2396 6.5221 3.7107 5.7451 5.9761 4.0576 5.8479 1.2685 2.5857 1.3323 5.0696 1.7808 3.6777 1.3444 1.4029 1.3485 2.0840 2.2224 1.5665 2.5736 1.3802 1.1531 1.5018 1.8071 2.7937 1.7720 3.1011 1.9135 2.0482 2.4246 4.3893 2.3900 1.0434 1.1610 3.4900 7.0827 6.2058 6.5873 12.6323 1.0376 1.0971 1.0993 1.0870 1.0869 1.0884 1.0952 1.0971 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0016 0.0230 0.0323 0.0880 0.0992 0.1295 0.1785 0.3421 0.4098 0.6532 0.4247 0.8525 0.4996 1.0897 0.7543 1.1721 1.5662 1.1060 1.7804 0.4329 0.9779 0.5487 2.1319 0.8370 1.8164 0.7355 0.7988 0.7921 1.2489 1.3910 1.0062 1.7249 1.0835 0.9371 1.2495 1.6340 2.5713 1.7091 3.3239 2.2023 2.3745 2.8658 5.2861 3.0076 1.3219 1.4827 4.7389 10.3168 9.3238 10.3155 34.8246 5.4439 6.0611 6.2086 6.2562 6.2606 6.3011 6.3984 6.4208 6.5023</array>
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                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002454 0.000011075 -0.000016259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000019917 -0.000008440 -0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000027622 -0.000013013 -0.000000060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004117 -0.000001318 -0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000031342 0.000007390 -0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001568 -0.000004920 0.000004583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000107926 0.000016257 0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001854 -0.000004893 -0.000004442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000010201 -0.000000564 -0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000006432 0.000000817 -0.000000077</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.400564"
                        y3="-0.317224"
                        z3="-0.000033"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.105696"
                        y3="0.94602"
                        z3="-0.000003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.046858"
                        y3="-0.301221"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.776939"
                        y3="0.91104"
                        z3="-0.000054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.348874"
                        y3="2.162102"
                        z3="-0.000003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.046846"
                        y3="2.14143"
                        z3="-0.000026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.158462"
                        y3="-1.533181"
                        z3="-0.000024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.539516"
                        y3="0.948525"
                        z3="0.000027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.293083"
                        y3="0.917397"
                        z3="-0.000079"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55542"
                        y3="-1.499472"
                        z3="0.000006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.253909"
                        y3="-0.250614"
                        z3="0.000031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.764562"
                        y3="-1.54783"
                        z3="-0.000074"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8845"
                        y3="3.118772"
                        z3="0.000022"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.608156"
                        y3="3.082249"
                        z3="-0.000022"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.629214"
                        y3="-2.492619"
                        z3="-0.000038"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.066418"
                        y3="1.909978"
                        z3="0.000049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.697578"
                        y3="0.394312"
                        z3="0.886198"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.685878"
                        y3="1.947275"
                        z3="-0.000018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.697545"
                        y3="0.394432"
                        z3="-0.886443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.12339"
                        y3="-2.436007"
                        z3="0.000012"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.349042"
                        y3="-0.241817"
                        z3="0.000056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,7,6,13,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1/rA:22N1C3C3C3C3C3C3C3C3CC3C3C2HHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s3;s5;s8;s9s11;s1s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
