<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.86519"
                        y3="-1.09957"
                        z3="0.00023"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.80752"
                        y3="1.14603"
                        z3="-0.00063"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.1670"
                        y3="-0.70206"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.52243"
                        y3="-1.23952"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43711"
                        y3="0.0058"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01888"
                        y3="0.03603"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15587"
                        y3="1.21763"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16761"
                        y3="-1.20322"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.54997"
                        y3="1.18406"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12173"
                        y3="0.66199"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.19972"
                        y3="-0.06179"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.61577"
                        y3="2.17101"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.62911"
                        y3="-2.08186"
                        z3="0.00062"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.67221"
                        y3="-2.17992"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.12686"
                        y3="2.10765"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.98806"
                        y3="1.31059"
                        z3="-0.00046"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.29425"
                        y3="-0.13753"
                        z3="0.00004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C7H6N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.1017</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/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/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-26744.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=000211469.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">000211469</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 4 4 5 5 5 7 7 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 6 13 6 10 10 8 11 6 7 8 9 12 14 11 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.3612 1.4163 1.0103 1.3616 1.4005 1.3648 1.3553 1.3586 1.4563 1.409 1.4126 1.3945 1.0957 1.0952 1.4051 1.089 1.0822 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 6 6 1 8 6 6 7 1 1 2 5 5 9 4 4 5 7 7 11 2 2 3 4 4 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">6 13 13 10 10 11 7 8 8 2 5 5 9 12 12 5 14 14 11 15 15 3 16 16 9 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">109.7148 120.4943 129.791 105.1736 105.0797 118.3678 119.4833 122.3303 118.1864 107.912 125.5055 126.5825 119.2935 119.7949 120.9116 122.6753 115.3603 121.9645 118.9225 120.6097 120.4677 112.1199 122.9595 124.9206 122.5545 115.944 121.5015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 13 3 3 13 13 10 10 6 6 1 1 11 11 8 8 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">3 3 6 6 6 6 6 6 10 10 10 10 8 8 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">10 10 2 5 2 5 1 5 3 16 2 16 5 14 9 17 1 2 1 2 9 12 9 12 4 14 4 14 11 15 11 15 4 17 4 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.0445 -179.9817 -0.0298 179.9789 179.9996 0.0083 0.002 179.9931 0.0268 179.9746 -0.0445 -179.9911 -0.0077 179.9918 0.0133 179.9898 -179.9904 0.02 0.0081 -179.9816 179.998 -0.0014 -0.0005 -179.9999 -179.997 0.0035 0.0015 -179.998 0.0057 -179.9928 -179.9949 0.0066 -0.0124 -179.9876 179.9861 0.0109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3081 NPrTT= 16180 LenC2= 2920 LenP2D= 10703.</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= 122 RedAO= T EigKep= 1.29D-03 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 91</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="45">0.01344 0.01540 0.01581 0.01761 0.01800 0.01933 0.01967 0.02028 0.02058 0.02079 0.02086 0.02117 0.02207 0.06605 0.13593 0.15105 0.16000 0.16001 0.16006 0.16043 0.20680 0.21996 0.22159 0.23492 0.24369 0.25006 0.28328 0.33991 0.34134 0.34174 0.34956 0.35782 0.37680 0.38476 0.40696 0.41170 0.43027 0.45360 0.45835 0.47422 0.47941 0.49920 0.50843 0.53728 0.56622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.83230605D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00023930 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="81">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="81">2.63713 2.62002 1.92353 2.58040 2.61741 2.58139 2.57344 2.58274 2.76821 2.68582 2.68752 2.66054 2.06762 2.07512 2.67504 2.06761 2.05304 2.07020 1.94265 2.07043 2.27010 1.81608 1.76864 2.04969 2.08330 2.14408 2.05581 1.88924 2.20217 2.19178 2.07713 2.07379 2.13227 2.15977 2.00426 2.11915 2.07560 2.11093 2.09666 2.00817 2.15852 2.11650 2.14837 2.02116 2.11365 -0.00003 3.14150 -0.00018 3.14157 3.14147 0.00004 0.00031 -3.14144 -0.00036 -3.14156 0.00025 3.14145 0.00000 3.14157 -0.00002 -3.14159 -3.14151 0.00027 0.00010 -3.14130 3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00003 0.00002 -3.14155 -0.00001 3.14159 3.14159 0.00000 0.00003 3.14159 -3.14157 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="81">-0.00018 0.00003 0.00006 -0.00003 -0.00005 0.00000 0.00002 -0.00005 -0.00004 0.00002 0.00005 0.00004 -0.00001 0.00000 0.00010 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00010 0.00001 0.00003 0.00004 -0.00005 0.00002 0.00006 0.00002 -0.00008 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 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 0.00000 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="81">-0.00014 0.00004 0.00004 -0.00010 0.00001 -0.00006 0.00001 0.00006 -0.00002 0.00005 0.00005 0.00006 0.00000 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00005 0.00015 -0.00010 -0.00003 0.00005 -0.00004 -0.00002 0.00005 -0.00002 0.00004 -0.00017 0.00013 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00006 0.00010 0.00005 -0.00003 -0.00005 0.00003 0.00001 -0.00005 -0.00004 0.00013 -0.00002 -0.00014 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="81">-0.00027 0.00010 0.00006 0.00006 -0.00006 0.00005 0.00001 -0.00018 -0.00008 -0.00004 0.00005 0.00000 -0.00003 -0.00005 0.00016 0.00003 -0.00002 -0.00001 -0.00010 -0.00025 0.00035 -0.00028 0.00001 0.00017 0.00016 -0.00027 0.00011 0.00019 0.00025 -0.00044 -0.00004 0.00018 -0.00015 -0.00017 0.00010 0.00007 -0.00001 -0.00004 0.00005 0.00018 -0.00036 0.00018 -0.00007 -0.00001 0.00007 -0.00037 -0.00004 0.00075 0.00030 0.00037 -0.00009 -0.00077 -0.00032 0.00058 0.00011 -0.00014 0.00032 -0.00001 0.00001 0.00003 -0.00002 0.00025 -0.00028 0.00022 -0.00032 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="81">-0.00041 0.00014 0.00011 -0.00004 -0.00006 -0.00001 0.00002 -0.00012 -0.00010 0.00001 0.00010 0.00006 -0.00002 -0.00002 0.00020 0.00005 -0.00002 -0.00002 -0.00015 -0.00010 0.00026 -0.00031 0.00007 0.00013 0.00014 -0.00023 0.00008 0.00023 0.00008 -0.00031 -0.00003 0.00016 -0.00013 -0.00013 0.00009 0.00004 -0.00003 -0.00004 0.00007 0.00017 -0.00039 0.00022 -0.00003 0.00001 0.00002 -0.00027 0.00001 0.00073 0.00025 0.00040 -0.00008 -0.00083 -0.00035 0.00071 0.00009 -0.00028 0.00033 -0.00001 0.00001 0.00003 -0.00002 0.00026 -0.00029 0.00023 -0.00032 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="81">2.63672 2.62017 1.92364 2.58036 2.61736 2.58138 2.57346 2.58262 2.76811 2.68584 2.68762 2.66060 2.06760 2.07509 2.67524 2.06766 2.05302 2.07017 1.94250 2.07033 2.27036 1.81577 1.76871 2.04982 2.08344 2.14386 2.05589 1.88947 2.20225 2.19147 2.07710 2.07395 2.13214 2.15965 2.00435 2.11919 2.07557 2.11088 2.09673 2.00833 2.15813 2.11672 2.14834 2.02118 2.11366 -0.00031 3.14151 0.00054 -3.14137 -3.14132 -0.00004 -0.00051 3.14139 0.00035 -3.14147 -0.00003 -3.14140 -0.00001 3.14158 0.00000 3.14158 -3.14125 -0.00002 0.00033 3.14156 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00003 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14157 3.14159 0.00002</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">0.000184 0.000036 0.000806 0.000239</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">-1.824607e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 4 4 5 5 5 7 7 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 6 13 6 10 10 8 11 6 7 8 9 12 14 11 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.3955 1.3865 1.0179 1.3655 1.3851 1.366 1.3618 1.3667 1.4649 1.4213 1.4222 1.4079 1.0941 1.0981 1.4156 1.0941 1.0864 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 6 6 1 8 6 6 7 1 1 2 5 5 9 4 4 5 7 7 11 2 2 3 4 4 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">6 13 13 10 10 11 7 8 8 2 5 5 9 12 12 5 14 14 11 15 15 3 16 16 9 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">111.3059 118.6269 130.0673 104.0535 101.3356 117.4389 119.364 122.8469 117.7891 108.2455 126.1749 125.5796 119.0106 118.8192 122.1702 123.7458 114.8357 121.4186 118.923 120.9471 120.1299 115.0594 123.674 121.2666 123.0928 115.8041 121.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 13 3 3 13 13 10 10 6 6 1 1 11 11 8 8 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">3 3 6 6 6 6 6 6 10 10 10 10 8 8 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">10 10 2 5 2 5 1 5 3 16 2 16 5 14 9 17 1 2 1 2 9 12 9 12 4 14 4 14 11 15 11 15 4 17 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-0.0019 179.9948 -0.0106 -180.0013 -180.0068 0.0025 0.018 180.0087 -0.0209 -179.9981 0.0142 -180.0079 -0.0001 179.9986 -0.0014 180.0004 -179.9953 0.0155 0.0056 180.0165 179.9999 -0.0002 -0.001 179.9988 -179.9997 0.0017 0.0013 -179.9973 -0.0004 -180.0002 -180.0002 -0.0001 0.0017 -180.0003 180.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.865187"
                                 y3="-1.099574"
                                 z3="0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.807515"
                                 y3="1.146033"
                                 z3="-0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.166999"
                                 y3="-0.702058"
                                 z3="0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.522429"
                                 y3="-1.239519"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.437108"
                                 y3="0.005795"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.018884"
                                 y3="0.03603"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.155868"
                                 y3="1.217629"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.167607"
                                 y3="-1.203224"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.549973"
                                 y3="1.184059"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.121734"
                                 y3="0.661993"
                                 z3="-0.000537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.199715"
                                 y3="-0.061794"
                                 z3="-0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.615766"
                                 y3="2.171006"
                                 z3="-0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.629109"
                                 y3="-2.081859"
                                 z3="0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.67221"
                                 y3="-2.179924"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.126856"
                                 y3="2.107654"
                                 z3="-0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.988056"
                                 y3="1.310586"
                                 z3="-0.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.294252"
                                 y3="-0.137532"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.1017</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">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>
                        <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">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="122">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="122">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">1.15925 0.83097 0.84063 0.73346 0.92962 1.01654 1.13425 0.12447 0.22788 0.43277 1.15985 0.83023 0.89259 0.77144 0.92116 1.11114 0.86494 -0.02419 0.30336 0.30460 1.16002 0.83012 0.90912 0.79564 0.92750 1.01795 0.88962 0.09081 0.09712 0.29389 1.15976 0.83034 0.89201 0.73096 0.98752 1.12525 0.81206 -0.02991 0.19982 0.28349 1.17430 0.81392 0.75829 0.40820 0.89926 0.94131 0.79498 -0.11410 -0.24530 0.22274 1.17439 0.81397 0.77431 0.34786 0.92058 0.80222 0.83475 -0.09834 0.06619 0.21208 1.17439 0.81402 0.75947 0.53620 0.93837 0.94931 0.72637 0.01871 0.15592 0.20482 1.17436 0.81407 0.75896 0.53260 0.88170 0.95109 0.76758 0.17427 0.16833 0.22301 1.17438 0.81411 0.75765 0.50508 0.93282 0.94322 0.75122 -0.01893 0.08136 0.24066 1.17444 0.81421 0.78742 0.46598 0.90509 0.85262 0.81279 0.13598 0.12879 0.23046 1.17443 0.81419 0.76999 0.49863 0.95730 0.88025 0.74621 0.15351 0.12603 0.21670 0.50877 0.20322 0.49111 0.16606 0.51993 0.25354 0.51521 0.24435 0.51089 0.21620 0.51491 0.23596</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9376 0.3283 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9934</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.8141 -60.3461 -65.9691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5591 0.0011 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7710 3.6970 -1.9260 6.5591 0.0011 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.9057 -5.4162 0.0212 -8.5922 48.0194 -0.0058 -3.0143 -1.2160 0.0109 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1894.5056 -402.6398 -67.9050 -49.4929 0.0742 61.5572 0.0408 0.0121 0.0524 -420.0933 -361.1756 -90.6072 0.0272 -0.0069 -1.4931</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="-1.870885"
                                 y3="-1.079636"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.807512"
                                 y3="1.149329"
                                 z3="-0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.21311"
                                 y3="-0.697693"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.542958"
                                 y3="-1.254854"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.431819"
                                 y3="-0.00109"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.032826"
                                 y3="0.024864"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.150589"
                                 y3="1.225041"
                                 z3="-0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.181911"
                                 y3="-1.20937"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.558083"
                                 y3="1.191413"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.10478"
                                 y3="0.664019"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.212911"
                                 y3="-0.063593"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.590319"
                                 y3="2.164845"
                                 z3="-0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.646366"
                                 y3="-2.072456"
                                 z3="0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.68766"
                                 y3="-2.189957"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.142988"
                                 y3="2.116078"
                                 z3="-0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.98577"
                                 y3="1.299763"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.306311"
                                 y3="-0.131403"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.1017</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.229866 0.000000 1.395510 2.321034 0.000000 4.417320 4.970582 5.782971 0.000000 2.542776 2.517552 3.710899 2.455368 0.000000 1.386457 1.365489 2.296895 3.797882 1.464875 0.000000 3.800110 2.959069 4.768519 2.844042 1.421276 2.491530 0.000000 3.055551 3.807901 4.424706 1.361807 1.422173 2.535427 2.434612 0.000000 4.977290 4.365797 6.072511 2.446314 2.437839 3.775640 1.407896 2.767238 0.000000 2.136078 1.385074 1.366015 5.964816 3.598598 2.168297 4.292191 4.678173 5.687368 0.000000 5.184334 5.164864 6.457231 1.366726 2.781793 4.246658 2.431820 2.331902 1.415570 6.359452 0.000000 4.072368 2.604009 4.760273 3.937911 2.171727 2.685911 1.094136 3.425683 2.195373 3.988262 3.441500 0.000000 1.017890 3.225813 2.084385 4.268362 2.934180 2.185219 4.323938 2.957037 5.322615 3.100849 5.258146 4.791396 0.000000 2.789080 4.168539 4.176465 2.077630 2.203767 2.804550 3.446231 1.098105 3.864213 4.746344 3.301259 4.355889 2.336982 0.000000 5.945714 5.044012 6.951065 3.423919 3.439890 4.670182 2.182568 3.860626 1.094130 6.414287 2.180792 2.553135 6.362526 4.956871 0.000000 3.183438 2.183446 2.141689 7.010731 4.605140 3.216402 5.136902 5.744621 6.544749 1.086422 7.326645 4.657140 4.104225 5.832588 7.175344 0.000000 6.249551 6.246527 7.540715 2.090827 3.876682 5.341423 3.434897 3.305130 2.192292 7.453654 1.095501 4.368220 6.261154 4.163205 2.530709 8.414679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5672473 0.6795525 0.5708138</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3081 NPrTT= 16180 LenC2= 2915 LenP2D= 10695.</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= 122 RedAO= T EigKep= 1.31D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</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">-488.585382707613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.581633986968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003748720645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.660312703539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078678716571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.670490050230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010177346691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.683439641439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012949591209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685060693970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001621052530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685217935129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157241160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685224910839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006975710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685226745641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001834802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176038227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050707413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176166227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176164244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176231514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176234732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176234953</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">-488.685176234980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.685176234975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-488.685176235</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.866074028731e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.218832472097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.028173535402e+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=29189659.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   402653184 MDV=   374437229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437229 LenY=   374421904</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.68871690e-01 1.29151765e-01 1.97533396e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019244027 0.028880691 0.000051042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002752909 0.000950638 -0.000029008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033430628 -0.003813202 -0.000093013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004147612 -0.010102611 -0.000018123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008953309 -0.001400211 -0.000005353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013064421 -0.008630895 -0.000038613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004948382 0.011384668 0.000000006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124166 -0.000977472 0.000002706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624409 0.005383525 -0.000009852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027996725 -0.009056548 0.000104690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006833966 -0.003126226 0.000041596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001407074 -0.002162765 0.000002501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483171 -0.006721951 0.000012950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567571 -0.001536443 0.000003035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002429270 0.002689231 -0.000005263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003748041 -0.001986882 -0.000007650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001044671 0.000226452 -0.000011649</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033430628</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008898849</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">-488.688380016051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688418555192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038539141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688418349723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419005580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000655857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419494317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000488738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419506749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419507742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419507882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419507879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419507886</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">-488.688419508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.864797021210e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.214950517142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.009479594150e+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=29189260.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   402653184 MDV=   374437229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437229 LenY=   374421904</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=   7503 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="122">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-14.096813 -14.050248 -14.017839 -14.014706 -9.997558 -9.960772 -9.960639 -9.955287 -9.953684 -9.939601 -9.934298 -1.007677 -0.884115 -0.840341 -0.793055 -0.747902 -0.714796 -0.621053 -0.599258 -0.583996 -0.563187 -0.522305 -0.477118 -0.449389 -0.446358 -0.428689 -0.411773 -0.399146 -0.374175 -0.371613 -0.349525 -0.299024 -0.287478 -0.278866 -0.270375 -0.237794 -0.232559 -0.219244 -0.097708 -0.077136 -0.031714 -0.000426 0.027212 0.083345 0.092081 0.098137 0.118393 0.121262 0.131519 0.142115 0.160148 0.169637 0.175135 0.202983 0.218561 0.224929 0.236027 0.238140 0.255622 0.275058 0.293298 0.301207 0.313288 0.314554 0.326655 0.345158 0.359014 0.368975 0.372164 0.388189 0.389211 0.403749 0.407106 0.414793 0.420338 0.450374 0.451045 0.481808 0.487922 0.497096 0.541123 0.563215 0.564015 0.585530 0.597676 0.611495 0.623355 0.629218 0.631374 0.669589 0.687622 0.753759 0.797198 0.826550 0.839984 0.869763 0.911708 0.932783 0.950930 0.988042 1.033769 1.098460 1.120552 1.163437 1.183592 1.256824 1.290890 1.327071 1.361326 1.456328 1.534576 22.284392 22.457334 22.467553 22.558037 22.586812 22.656160 22.709090 31.389062 31.450674 31.493876 31.544681</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">22.044239 22.048977 22.046541 22.046457 15.953988 15.953952 15.954635 15.953798 15.955877 15.954593 15.954960 1.863032 1.828244 2.130851 1.910859 1.817968 1.752219 1.752668 1.544949 1.601199 1.772498 1.429964 1.271004 1.520338 1.628037 1.238100 1.337389 1.476433 1.114202 1.337349 1.471539 1.379142 2.033529 1.573202 1.244931 1.950826 1.504835 1.886525 1.690362 1.587365 1.903295 1.918491 1.500181 1.912244 1.354576 1.957357 1.584177 1.426211 1.318244 1.366932 1.426183 1.569956 1.427528 1.597131 1.748290 1.374783 1.659039 1.314870 1.168515 1.299363 1.324124 1.305769 1.413319 1.345107 2.296113 1.809920 2.512317 2.079602 1.450103 2.418263 1.546301 2.280980 2.318853 2.092645 2.685576 1.560703 2.100122 2.454225 2.924519 1.887062 2.315813 2.109564 1.945679 3.020546 2.387564 2.052333 2.074961 2.478686 2.447726 1.992489 2.321267 2.386605 2.899069 2.449154 2.548517 2.561622 2.545196 2.827699 2.801259 2.749994 2.830224 2.933038 2.683046 2.918384 2.897218 3.078655 3.255113 3.458635 3.538679 3.485749 4.058092 57.410740 57.408471 57.402877 57.399925 57.402727 57.394045 57.384521 80.093824 80.051380 80.069977 80.067319</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.864797021210D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT410.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T17:07:15.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.429837 -0.135124 -0.011804 0.008698 0.346412 0.151975 -0.277592 -0.445969 -0.181578 -0.307769 -0.337240 0.288005 0.342827 0.226526 0.240435 0.272909 0.249126</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="33">-9.96077 -9.96064 -9.95529 -9.95368 -9.93960 -9.93430 -1.00768 -0.88412 -0.84034 -0.79305 -0.74790 -0.71480 -0.62105 -0.59926 -0.58400 -0.56319 -0.52230 -0.47712 -0.44939 -0.44636 -0.42869 -0.41177 -0.39915 -0.37417 -0.37161 -0.34952 -0.29902 -0.28748 -0.27887 -0.27037 -0.23779 -0.23256 -0.21924</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.09771 -0.07714 -0.03171 -0.00043 0.02721 0.08334 0.09208 0.09814 0.11839 0.12126 0.13152 0.14211 0.16015 0.16964 0.17514 0.20298 0.21856 0.22493 0.23603 0.23814 0.25562 0.27506 0.29330 0.30121 0.31329 0.31455 0.32666 0.34516 0.35901 0.36897 0.37216 0.38819 0.38921 0.40375 0.40711 0.41479 0.42034 0.45037 0.45104 0.48181 0.48792 0.49710 0.54112 0.56322 0.56401 0.58553 0.59768 0.61149 0.62336 0.62922 0.63137 0.66959 0.68762 0.75376 0.79720 0.82655 0.83998 0.86976 0.91171 0.93278 0.95093 0.98804 1.03377 1.09846 1.12055 1.16344 1.18359 1.25682 1.29089 1.32707 1.36133 1.45633 1.53458 22.28439 22.45733 22.46755 22.55804 22.58681 22.65616 22.70909 31.38906 31.45067 31.49388 31.54468</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-14.09681 -14.05025 -14.01784 -14.01471 -9.99756 -9.96077 -9.96064 -9.95529 -9.95368 -9.93960 -9.93430 -1.00768 -0.88412 -0.84034 -0.79305 -0.74790 -0.71480 -0.62105 -0.59926 -0.58400 -0.56319 -0.52230 -0.47712 -0.44939 -0.44636 -0.42869 -0.41177 -0.39915 -0.37417 -0.37161 -0.34952 -0.29902 -0.28748 -0.27887 -0.27037 -0.23779 -0.23256 -0.21924 -0.09771 -0.07714 -0.03171 -0.00043 0.02721 0.08334 0.09208 0.09814 0.11839 0.12126 0.13152 0.14211 0.16015 0.16964 0.17514 0.20298 0.21856 0.22493 0.23603 0.23814 0.25562 0.27506 0.29330 0.30121 0.31329 0.31455 0.32666 0.34516 0.35901 0.36897 0.37216 0.38819 0.38921 0.40375 0.40711 0.41479 0.42034 0.45037 0.45104 0.48181 0.48792 0.49710 0.54112 0.56322 0.56401 0.58553 0.59768 0.61149 0.62336 0.62922 0.63137 0.66959 0.68762 0.75376 0.79720 0.82655 0.83998 0.86976 0.91171 0.93278 0.95093 0.98804 1.03377 1.09846 1.12055 1.16344 1.18359 1.25682 1.29089 1.32707 1.36133 1.45633 1.53458 22.28439 22.45733 22.46755 22.55804 22.58681 22.65616 22.70909 31.38906 31.45067 31.49388 31.54468</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="122">0.59300 -0.00030 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08663 0.00244 0.06462 0.05540 0.02793 -0.02647 0.02879 -0.00134 0.01462 -0.00798 -0.01136 -0.00219 -0.01121 -0.00622 0.00001 0.00099 0.01294 0.00000 -0.00059 0.00740 0.00000 0.00531 -0.00001 0.00000 -0.02391 0.00002 0.00087 0.00000 0.00000 0.00001 0.00001 0.06974 0.00001 -0.00074 0.02423 0.01920 0.00039 -0.03076 -0.01601 -0.01859 0.02614 -0.00476 0.02147 0.01439 0.02068 0.00660 0.00000 -0.01182 0.00001 -0.00923 -0.00001 0.00518 0.00000 -0.01964 0.01370 0.00907 -0.00197 0.00001 0.00599 -0.00002 0.00116 0.00634 0.00857 0.00256 0.00035 -0.02110 0.00164 -0.02600 0.00002 0.00757 -0.00925 -0.00012 -0.00238 0.00412 0.00001 0.00001 0.01355 0.00526 -0.01474 0.00606 -0.00088 -0.05074 0.00177 0.00108 0.00873 0.00348 0.01787 0.00334 0.01625 0.01803 0.01672 -0.01046 -0.00930 0.03907 0.04625 -0.07347 -0.03649 -0.03955 0.02085 0.08473 -0.00775 0.00687 0.00216 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                           <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">2   N  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">3   N  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">4   N  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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">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>
                           <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">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">1.15926 0.83097 0.83975 0.74083 0.92838 1.01591 1.13168 0.13289 0.22923 0.43391 1.15985 0.83022 0.89379 0.76711 0.92177 1.10600 0.87376 -0.02965 0.29734 0.30559 1.16016 0.82998 0.91906 0.81508 0.89435 1.00561 0.89770 0.09029 0.10010 0.30086 1.15981 0.83030 0.89482 0.74309 0.98188 1.11674 0.81154 -0.02397 0.19867 0.28439 1.17432 0.81395 0.75662 0.42566 0.89266 0.93578 0.79306 -0.10931 -0.24287 0.22566 1.17437 0.81398 0.77455 0.33468 0.92097 0.81332 0.83197 -0.10774 0.06455 0.20640 1.17442 0.81404 0.76016 0.54527 0.93373 0.94600 0.72061 0.01835 0.15501 0.20767 1.17438 0.81408 0.75921 0.53865 0.87862 0.94826 0.76315 0.17095 0.17029 0.22549 1.17440 0.81414 0.75712 0.51501 0.92600 0.93798 0.74921 -0.01599 0.07941 0.24343 1.17443 0.81418 0.78873 0.45917 0.91243 0.85973 0.80440 0.14627 0.12571 0.22748 1.17445 0.81419 0.77079 0.50151 0.95629 0.87562 0.74234 0.15274 0.12298 0.21970 0.50892 0.20196 0.48804 0.16968 0.51844 0.25611 0.51270 0.24962 0.51093 0.21924 0.51541 0.23512</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.442804 -0.125782 -0.013192 0.002740 0.334470 0.172935 -0.275263 -0.443073 -0.180707 -0.312526 -0.330620 0.289118 0.342277 0.225459 0.237671 0.269832 0.249466</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.00717157e-01 1.25924528e-01 1.36324904e-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">1.0185 0.3201 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0676</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.0653 -60.5310 -66.1150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7709 -0.0013 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8282 3.7061 -1.8779 6.7709 -0.0013 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.5339 -5.3322 0.0167 -8.4044 47.5710 -0.0059 -3.1793 -1.2017 0.0078 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1917.6524 -405.6499 -68.1946 -43.3128 0.0206 63.5440 0.0321 0.0002 0.0455 -424.7356 -364.9211 -91.1120 0.0098 -0.0148 -1.4066</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">-488.6884195</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.599E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3592132,2.7553844,-1.3961711,5.0340215,-0.0009424,-0.0004618</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4007172 0.1259245 0.0001363</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="-1.87088506"
                        y3="-1.079636"
                        z3="0.00020601">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000139277 0.000062159 0.000008764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019096 0.000096062 0.000048819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000164252 -0.000038795 0.000019527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030790 0.000075476 0.000001244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035679 0.000115945 -0.000002166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000079914 -0.000051337 -0.000032947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000057564 0.000012389 0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019964 -0.000098169 -0.000000146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002595 0.000067484 0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000066861 -0.000099507 -0.000048927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031908 -0.000143792 -0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021376 0.000003466 0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019743 -0.000065376 0.000001933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003661 0.000005897 0.000000556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006355 0.000023707 0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027054 0.000032484 0.000003929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009293 0.000001907 0.000000823</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.80751158"
                        y3="1.14932927"
                        z3="-0.00058485"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.21311033"
                        y3="-0.69769312"
                        z3="0.00013414"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.54295826"
                        y3="-1.25485448"
                        z3="0.00014368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43181944"
                        y3="-0.00109036"
                        z3="-0.00007192"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03282584"
                        y3="0.02486371"
                        z3="-0.00008052"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15058872"
                        y3="1.22504077"
                        z3="-0.0002894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18191083"
                        y3="-1.20936976"
                        z3="0.000126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.55808259"
                        y3="1.191413"
                        z3="-0.00027799"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10477992"
                        y3="0.6640195"
                        z3="-0.00015912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.21291053"
                        y3="-0.06359269"
                        z3="-0.00004228"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.5903187"
                        y3="2.16484499"
                        z3="-0.00046328"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.64636623"
                        y3="-2.0724556"
                        z3="0.00049906"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.68766046"
                        y3="-2.18995658"
                        z3="0.00025483"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.1429884"
                        y3="2.11607828"
                        z3="-0.00044565"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.98576957"
                        y3="1.29976259"
                        z3="-0.00041776"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.30631059"
                        y3="-0.13140253"
                        z3="-0.00002997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.1017</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211469</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6N4)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.87089"
                        y3="-1.07964"
                        z3="0.00021"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.80751"
                        y3="1.14933"
                        z3="-0.00059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.21311"
                        y3="-0.69769"
                        z3="0.00013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.54296"
                        y3="-1.25485"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.43182"
                        y3="-0.00109"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03283"
                        y3="0.02486"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15059"
                        y3="1.22504"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18191"
                        y3="-1.20937"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.55808"
                        y3="1.19141"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.10478"
                        y3="0.66402"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.21291"
                        y3="-0.06359"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.59032"
                        y3="2.16485"
                        z3="-0.00046"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.64637"
                        y3="-2.07246"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.68766"
                        y3="-2.18996"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.14299"
                        y3="2.11608"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.98577"
                        y3="1.29976"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.30631"
                        y3="-0.1314"
                        z3="-0.00003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C7H6N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.1017</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/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/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-27151.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=000211469-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">000211469</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.000168 0.000056 0.000815 0.000342</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.752148e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">538.8344426864</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.870885"
                                 y3="-1.079636"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.807512"
                                 y3="1.149329"
                                 z3="-0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.21311"
                                 y3="-0.697693"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.542958"
                                 y3="-1.254854"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.431819"
                                 y3="-0.00109"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.032826"
                                 y3="0.024864"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.150589"
                                 y3="1.225041"
                                 z3="-0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.181911"
                                 y3="-1.20937"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.558083"
                                 y3="1.191413"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.10478"
                                 y3="0.664019"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.212911"
                                 y3="-0.063593"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.590319"
                                 y3="2.164845"
                                 z3="-0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.646366"
                                 y3="-2.072456"
                                 z3="0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.68766"
                                 y3="-2.189957"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.142988"
                                 y3="2.116078"
                                 z3="-0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.98577"
                                 y3="1.299763"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.306311"
                                 y3="-0.131403"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.1017</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.229866 0.000000 1.395510 2.321034 0.000000 4.417319 4.970582 5.782970 0.000000 2.542776 2.517552 3.710898 2.455368 0.000000 1.386457 1.365489 2.296895 3.797882 1.464875 0.000000 3.800111 2.959070 4.768519 2.844041 1.421277 2.491531 0.000000 3.055551 3.807901 4.424706 1.361807 1.422174 2.535428 2.434613 0.000000 4.977291 4.365798 6.072511 2.446314 2.437840 3.775641 1.407896 2.767238 0.000000 2.136078 1.385074 1.366014 5.964815 3.598597 2.168297 4.292192 4.678173 5.687369 0.000000 5.184335 5.164865 6.457231 1.366726 2.781794 4.246658 2.431820 2.331902 1.415570 6.359453 0.000000 4.072368 2.604010 4.760273 3.937911 2.171727 2.685911 1.094136 3.425684 2.195374 3.988262 3.441500 0.000000 1.017890 3.225813 2.084385 4.268361 2.934180 2.185219 4.323939 2.957037 5.322615 3.100849 5.258146 4.791397 0.000000 2.789080 4.168539 4.176465 2.077630 2.203768 2.804551 3.446232 1.098105 3.864213 4.746344 3.301260 4.355890 2.336982 0.000000 5.945714 5.044012 6.951064 3.423919 3.439889 4.670182 2.182567 3.860625 1.094129 6.414287 2.180792 2.553135 6.362525 4.956871 0.000000 3.183438 2.183446 2.141690 7.010732 4.605140 3.216403 5.136902 5.744621 6.544750 1.086423 7.326646 4.657140 4.104226 5.832589 7.175344 0.000000 6.249552 6.246528 7.540715 2.090827 3.876683 5.341423 3.434898 3.305131 2.192292 7.453655 1.095501 4.368221 6.261154 4.163205 2.530710 8.414680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6N4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.86314"
                                 y3="-1.057882"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.789555"
                                 y3="1.170769"
                                 z3="-0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.203601"
                                 y3="-0.669793"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.549854"
                                 y3="-1.253321"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.444481"
                                 y3="0.010103"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.020029"
                                 y3="0.042767"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.168861"
                                 y3="1.232928"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.189029"
                                 y3="-1.201601"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.576187"
                                 y3="1.192851"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.089033"
                                 y3="0.691408"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.225258"
                                 y3="-0.065142"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.612903"
                                 y3="2.175289"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.643172"
                                 y3="-2.05172"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.690291"
                                 y3="-2.179914"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.165322"
                                 y3="2.114827"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.967101"
                                 y3="1.331182"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.318336"
                                 y3="-0.137961"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.1017</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5672477 0.6795524 0.5708137</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= 3081 NPrTT= 16180 LenC2= 2915 LenP2D= 10695.</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= 122 RedAO= T EigKep= 1.31D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</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">-488.592542455904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.586987033130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005555422774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.666324654179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079337621049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.677125982861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010801328682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.686730628046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009604645185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688330962813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001600334767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688469304802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138341989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688475443096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006138294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688477048062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001604966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419707037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057341025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419820536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419824195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419887982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419891130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419891348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419891365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-488.688419891366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-488.688419891</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.864797021501e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.214950526052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.009479613238e+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=29189460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64900 IEndB=       64900 NGot=   402653184 MDV=   374437029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437029 LenY=   374421704</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=   7503 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652888 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=29180816.</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= 7503 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.91D-15 1.85D-09 XBig12= 4.12D+02 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 1.07D+02 2.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 1.06D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 1.59D-03 4.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 3.40D-07 7.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 1.02D-11 3.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 5.93D-16 2.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 262 with 54 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 99.96 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">161.680 0.850 97.698 -0.001 0.000 40.503</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">316.289 3.960 227.145 -0.001 0.000 60.255</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">PT413.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T17:09:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-14.09681 -14.05025 -14.01784 -14.01471 -9.99756 -9.96077 -9.96064 -9.95529 -9.95368 -9.93960 -9.93430 -1.00768 -0.88412 -0.84034 -0.79305 -0.74790 -0.71480 -0.62105 -0.59926 -0.58400 -0.56319 -0.52230 -0.47712 -0.44939 -0.44636 -0.42869 -0.41177 -0.39915 -0.37417 -0.37161 -0.34952 -0.29902 -0.28748 -0.27887 -0.27037 -0.23779 -0.23256 -0.21924</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.09771 -0.07714 -0.03171 -0.00043 0.02721 0.08334 0.09208 0.09814 0.11839 0.12126 0.13152 0.14211 0.16015 0.16964 0.17514 0.20298 0.21856 0.22493 0.23603 0.23814 0.25562 0.27506 0.29330 0.30121 0.31329 0.31455 0.32666 0.34516 0.35901 0.36898 0.37216 0.38819 0.38921 0.40375 0.40711 0.41479 0.42034 0.45037 0.45104 0.48181 0.48792 0.49710 0.54112 0.56321 0.56401 0.58553 0.59768 0.61149 0.62335 0.62922 0.63137 0.66959 0.68762 0.75376 0.79720 0.82655 0.83998 0.86976 0.91171 0.93278 0.95093 0.98804 1.03377 1.09846 1.12055 1.16344 1.18359 1.25682 1.29089 1.32707 1.36133 1.45633 1.53458 22.28439 22.45733 22.46755 22.55804 22.58681 22.65616 22.70909 31.38906 31.45067 31.49388 31.54468</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.442801 -0.125783 -0.013193 0.002742 0.334473 0.172934 -0.275257 -0.443079 -0.180711 -0.312525 -0.330621 0.289118 0.342276 0.225460 0.237672 0.269832 0.249466</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.100526 -0.125783 -0.013193 0.002742 0.334473 0.172934 0.013861 -0.217619 0.056961 -0.042694 -0.081155</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.01290580e-01 1.24084686e-01 1.63072810e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61679925e+02 8.49563423e-01 9.76981292e+01 -7.22025947e-04 4.12236943e-04 4.05033981e+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">-7.7031 -5.1627 -0.0004 -0.0003 0.0007 3.8978 35.1855 108.9725 146.9156</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">34.8907 108.9705 146.9001 263.2331 345.8386 389.1156 431.4363 490.8829 609.6994 648.2014 688.0686 710.1003 717.4652 720.6096 828.5598 857.4798 904.0129 924.0712 947.2056 954.3284 1000.7474 1005.7477 1021.9241 1063.9713 1087.7225 1111.1937 1180.1301 1198.8982 1227.2612 1266.9904 1313.3828 1317.2248 1357.2763 1381.3014 1410.4627 1450.1336 1532.0826 1552.9680 1596.9826 3102.6078 3139.9898 3159.4336 3177.5615 3258.0500 3612.9846</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">4.7772 5.0583 5.2645 4.1845 7.6247 3.1302 5.6499 4.8525 7.9232 4.9934 1.1749 7.3403 1.9179 5.4963 1.7013 1.3551 1.4563 9.1288 6.5830 1.4398 3.8264 1.3740 3.9047 3.8006 2.7807 1.6911 2.2790 1.4235 4.1443 3.4825 5.7467 1.8239 1.4589 2.4315 2.1542 1.9722 4.8952 5.6137 5.7360 1.0907 1.0889 1.0922 1.1001 1.0991 1.0828</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0034 0.0354 0.0669 0.1708 0.5373 0.2792 0.6196 0.6889 1.7353 1.2361 0.3277 2.1807 0.5817 1.6816 0.6881 0.5870 0.7012 4.5928 3.4799 0.7726 2.2578 0.8188 2.4026 2.5349 1.9384 1.2303 1.8700 1.2055 3.6777 3.2937 5.8405 1.8645 1.5834 2.7333 2.5249 2.4435 6.7699 7.9768 8.6190 6.1858 6.3254 6.4237 6.5443 6.8742 8.3275</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">7.2117 0.1909 5.2831 0.0830 0.2014 1.2728 0.9248 0.0002 2.6656 4.3579 70.2743 2.1022 92.4964 1.0306 37.4170 27.6895 4.5430 11.4337 27.7772 1.2159 13.0491 1.0872 2.0263 22.9782 1.1783 8.3391 3.0828 3.0976 16.6730 16.5524 1.5863 0.6839 17.5624 1.4002 44.0436 42.2566 2.6960 8.1066 1.9365 28.9161 5.1857 12.3517 12.5782 2.2378 52.5947</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 -0.25 0.00 0.00 0.27 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.27 0.00 0.00 -0.53 0.00 0.00 0.39 0.00 0.00 -0.31 0.00 0.00 0.30 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 0.22 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 0.27 0.00 0.00 0.13 0.00 0.00 0.27 0.00 0.00 -0.18 0.00 0.00 -0.41 0.00 0.00 -0.53 -0.17 -0.04 0.00 0.17 -0.05 0.00 -0.12 0.18 0.00 0.16 0.07 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 -0.14 -0.11 0.00 0.14 -0.11 0.00 -0.14 0.08 0.00 0.10 0.16 0.00 0.01 0.16 0.00 -0.27 -0.20 0.00 -0.33 -0.08 0.00 0.26 -0.18 0.00 -0.26 0.15 0.00 0.21 0.30 0.00 0.02 0.29 0.00 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.25 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 -0.26 0.00 0.00 0.19 0.00 0.00 -0.47 0.00 0.00 -0.16 0.00 0.00 -0.29 0.00 0.00 0.54 0.24 0.00 0.00 0.24 0.02 0.00 0.26 0.00 0.00 -0.21 -0.05 0.00 -0.02 -0.02 0.00 0.14 -0.01 0.00 -0.21 0.05 0.00 -0.18 -0.06 0.00 -0.25 0.05 0.00 0.26 0.01 0.00 -0.30 0.01 0.00 -0.33 -0.03 0.00 0.27 0.01 0.00 -0.24 -0.02 0.00 -0.19 0.01 0.00 0.25 -0.01 0.00 -0.30 0.04 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 -0.54 0.00 0.00 0.07 0.00 0.00 0.11 0.14 0.20 0.00 -0.17 0.21 0.00 0.11 -0.05 0.00 0.13 -0.02 0.00 -0.02 -0.20 0.00 -0.02 0.24 0.00 -0.09 -0.21 0.00 0.10 -0.20 0.00 -0.11 -0.03 0.00 -0.12 -0.03 0.00 0.02 0.05 0.00 -0.19 -0.27 0.00 0.35 0.25 0.00 0.25 -0.27 0.00 -0.24 0.05 0.00 -0.23 -0.18 0.00 0.03 0.17 0.00 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 0.42 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 -0.51 0.00 0.00 -0.12 0.00 0.00 -0.27 0.00 0.00 -0.37 0.00 0.00 0.15 0.00 0.00 0.39 0.01 -0.02 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 -0.30 0.36 0.00 -0.07 -0.17 0.00 -0.01 0.00 0.00 0.23 -0.30 0.00 -0.24 -0.16 0.00 0.25 0.18 0.00 0.03 -0.01 0.00 0.05 0.13 0.00 0.14 -0.35 0.00 0.02 -0.02 0.00 0.00 -0.28 0.00 0.03 0.32 0.00 0.03 -0.01 0.00 0.03 -0.28 0.00 0.00 0.00 -0.27 0.00 0.00 0.18 0.00 0.00 0.35 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.82 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.96 0.00 0.00 -0.18 0.00 0.00 -0.01 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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.1017</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,8,10,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:;s1;;;s1s2s5;s5;s4s5;s7;s2s3;s4s9;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
