<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288665</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.10091"
                        y3="-0.65636"
                        z3="-0.00032"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.26483"
                        y3="-2.67377"
                        z3="-0.00051"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.74478"
                        y3="-1.09746"
                        z3="0.00068"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.59925"
                        y3="-1.50123"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.12276"
                        y3="1.95155"
                        z3="0.00058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.49456"
                        y3="-0.48912"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87763"
                        y3="-0.04679"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80885"
                        y3="-0.97226"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75988"
                        y3="0.89818"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64138"
                        y3="1.33595"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.32459"
                        y3="1.79504"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.28413"
                        y3="0.18474"
                        z3="-0.00046"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08082"
                        y3="1.45065"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.01947"
                        y3="-2.05005"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.46239"
                        y3="2.05038"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12866"
                        y3="2.8721"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.32012"
                        y3="0.79196"
                        z3="0.90846"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31989"
                        y3="0.7920"
                        z3="-0.90938"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.08487"
                        y3="-0.56938"
                        z3="-0.00058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C8H6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</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/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19468.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=000288665.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288665</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 14 12 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="19">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 2 0 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="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 12 4 4 6 13 8 9 8 10 14 11 13 11 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.3667 1.4517 1.2193 1.2146 1.4982 1.1561 1.3901 1.4124 1.4138 1.4028 1.0982 1.4073 1.4318 1.3945 1.0883 1.0947 1.0937 1.0937 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">7 2 2 3 4 4 8 1 1 8 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">12 3 6 6 8 9 9 8 10 10 7 14 14 11 13 13 11 15 15 10 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">118.1051 125.3344 116.5775 118.0881 117.166 121.6688 121.1651 112.6231 126.1834 121.1935 118.7726 121.3953 119.8322 118.7639 123.5238 117.7123 118.9166 121.3337 119.7496 121.1883 119.2805 119.5311 110.3904 110.391 101.3101 112.4147 110.9028 110.9026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A29 A30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.9784</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0243</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">12 12 7 7 7 2 2 3 3 4 4 9 9 4 4 8 8 1 1 10 10 1 1 8 8 6 6 13 13 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">7 7 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">8 10 17 18 19 8 9 8 9 7 14 7 14 11 13 11 13 6 14 6 14 11 15 11 15 10 16 10 16 9 16 9 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">179.9975 -0.003 62.4543 -62.4468 -179.9963 -0.0283 179.9718 179.9724 -0.0274 -179.999 0.0016 0.0008 -179.9985 179.9992 -0.0023 -0.0007 179.9978 179.9992 -0.0015 -0.0004 179.999 -179.9997 0.0002 -0.0002 179.9997 0.0 -180.0 -179.9985 0.0015 0.0004 -179.9996 -179.9996 0.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4095 NPrTT= 21612 LenC2= 3785 LenP2D= 13424.</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= 142 RedAO= T EigKep= 4.76D-04 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 9 out of a maximum of 92</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="51">0.00392 0.01008 0.01571 0.01668 0.01954 0.01961 0.02003 0.02048 0.02068 0.02073 0.02114 0.02127 0.02132 0.07666 0.09725 0.09966 0.10650 0.15243 0.15987 0.16000 0.16000 0.16039 0.16541 0.19658 0.22588 0.23705 0.24083 0.24995 0.24999 0.25466 0.26495 0.28566 0.33668 0.33887 0.34118 0.34273 0.34389 0.34678 0.35781 0.40097 0.40733 0.40779 0.42279 0.44083 0.45106 0.45348 0.47637 0.54879 0.67622 0.96730 1.22428</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.48998820D-05 EMin= 3.92430829D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00246996 0.00000318 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">2.62492 2.77880 2.43906 2.43415 2.81908 2.26199 2.64539 2.69587 2.67468 2.68454 2.06453 2.68749 2.71430 2.65717 2.06523 2.06753 2.09074 2.09074 2.07596 2.06179 2.16850 2.05572 2.05897 2.03903 2.10633 2.13783 2.00781 2.18404 2.09134 2.08388 2.09523 2.10408 2.03703 2.19180 2.05435 2.08754 2.11604 2.07961 2.12875 2.06529 2.08915 1.93768 1.93769 1.82758 1.92206 1.91843 1.91843 3.27680 3.14096 3.14157 -0.00002 1.07216 -1.07213 -3.14158 -0.00015 3.14146 3.14144 -0.00014 -3.14156 0.00002 0.00002 -3.14158 3.14158 -0.00002 -0.00001 3.14158 3.14158 -0.00001 -0.00002 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">-0.00024 0.00045 -0.00052 -0.00066 -0.00005 -0.00110 0.00128 0.00065 0.00061 -0.00040 -0.00028 0.00009 0.00046 0.00047 0.00017 -0.00004 -0.00007 -0.00007 0.00006 0.00017 0.00035 0.00013 -0.00049 0.00071 0.00033 -0.00104 0.00047 -0.00054 0.00007 0.00041 -0.00011 -0.00030 0.00048 -0.00019 -0.00029 -0.00007 -0.00016 0.00023 0.00015 -0.00005 -0.00010 0.00002 0.00002 0.00038 -0.00001 -0.00020 -0.00020 0.00008 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="82">-0.00049 0.00114 -0.00103 -0.00112 -0.00052 -0.00121 0.00270 0.00144 0.00140 -0.00106 -0.00077 0.00007 0.00099 0.00080 0.00039 -0.00010 -0.00033 -0.00033 0.00021 0.00115 0.00147 0.00033 -0.00180 0.00261 0.00130 -0.00391 0.00170 -0.00185 0.00015 0.00195 -0.00041 -0.00154 0.00206 -0.00090 -0.00116 -0.00067 -0.00080 0.00148 0.00042 -0.00002 -0.00040 0.00010 0.00010 0.00226 0.00013 -0.00128 -0.00128 0.00043 0.00310 0.00001 0.00001 0.00015 -0.00015 0.00000 0.00032 0.00027 0.00008 0.00002 -0.00005 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00006 0.00004 -0.00003 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">-0.00049 0.00114 -0.00103 -0.00112 -0.00051 -0.00121 0.00270 0.00144 0.00139 -0.00106 -0.00077 0.00007 0.00099 0.00080 0.00039 -0.00010 -0.00033 -0.00033 0.00021 0.00115 0.00147 0.00033 -0.00180 0.00261 0.00130 -0.00391 0.00170 -0.00185 0.00015 0.00195 -0.00041 -0.00154 0.00206 -0.00090 -0.00116 -0.00067 -0.00080 0.00148 0.00042 -0.00002 -0.00040 0.00010 0.00010 0.00226 0.00013 -0.00128 -0.00128 0.00043 0.00310 0.00001 0.00001 0.00015 -0.00015 0.00000 0.00032 0.00026 0.00008 0.00002 -0.00005 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00006 0.00004 -0.00003 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">2.62442 2.77993 2.43803 2.43303 2.81857 2.26079 2.64809 2.69731 2.67607 2.68348 2.06376 2.68756 2.71529 2.65796 2.06562 2.06743 2.09041 2.09041 2.07617 2.06293 2.16997 2.05605 2.05717 2.04164 2.10762 2.13392 2.00951 2.18218 2.09149 2.08583 2.09483 2.10253 2.03909 2.19091 2.05319 2.08687 2.11523 2.08109 2.12918 2.06526 2.08875 1.93778 1.93778 1.82984 1.92219 1.91715 1.91715 3.27722 3.14405 3.14158 -0.00001 1.07232 -1.07228 -3.14158 0.00017 -3.14146 3.14152 -0.00012 3.14157 -0.00001 0.00002 -3.14156 -3.14158 -0.00002 -0.00003 3.14153 3.14159 -0.00002 -0.00001 3.14157 -3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14158 -3.14154 0.00004 -0.00001 -3.14159 3.14158 0.00001</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">0.001284 0.000330 0.009732 0.002469</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">-1.244955e-05</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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 12 4 4 6 13 8 9 8 10 14 11 13 11 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.389 1.4705 1.2907 1.2881 1.4918 1.197 1.3999 1.4266 1.4154 1.4206 1.0925 1.4222 1.4363 1.4061 1.0929 1.0941 1.1064 1.1064 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =   -0.0011|-DE/DX =    0.0013|-DE/DX =    0.0007|-DE/DX =    0.0006|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">7 2 2 3 4 4 8 1 1 8 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">12 3 6 6 8 9 9 8 10 10 7 14 14 11 13 13 11 15 15 10 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">118.1317 124.2457 117.7843 117.9701 116.8278 120.6836 122.4886 115.0389 125.1361 119.825 119.3975 120.0479 120.5546 116.7132 125.5811 117.7056 119.6072 121.24 119.1529 121.9685 118.3321 119.6994 111.0211 111.0212 104.7126 110.126 109.9178 109.9177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =   -0.001|-DE/DX =    0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">187.7466</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">12 12 7 7 7 2 2 3 3 4 4 9 9 4 4 8 8 1 1 10 10 1 1 8 8 6 6 13 13 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">7 7 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">8 10 17 18 19 8 9 8 9 7 14 7 14 11 13 11 13 6 14 6 14 11 15 11 15 10 16 10 16 9 16 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">179.999 -0.0011 61.4304 -61.4288 -179.9992 -0.0084 -180.0079 179.9914 -0.008 180.0017 0.0011 0.0011 -179.9994 -180.001 -0.0013 -0.0004 179.9993 179.9991 -0.0004 -0.0009 179.9997 -180.0 0.0001 -0.0001 -179.9999 -0.0006 -180.0004 -180.0003 0.0 0.0008 -179.9994 180.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="3.100906"
                                 y3="-0.656363"
                                 z3="-0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.264831"
                                 y3="-2.673773"
                                 z3="-0.000508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.744775"
                                 y3="-1.097463"
                                 z3="0.000676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.599245"
                                 y3="-1.501229"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.122763"
                                 y3="1.951547"
                                 z3="0.000578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.494563"
                                 y3="-0.489122"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.877634"
                                 y3="-0.046794"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.80885"
                                 y3="-0.972255"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.759882"
                                 y3="0.898176"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.641381"
                                 y3="1.335948"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.324591"
                                 y3="1.795039"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.284132"
                                 y3="0.184739"
                                 z3="-0.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.080822"
                                 y3="1.45065"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.019469"
                                 y3="-2.050055"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.462386"
                                 y3="2.050381"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.128656"
                                 y3="2.872096"
                                 z3="-0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.320117"
                                 y3="0.791962"
                                 z3="0.908463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.31989"
                                 y3="0.791998"
                                 z3="-0.909375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.08487"
                                 y3="-0.56938"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4277243 0.5547620 0.4005768</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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   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">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  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.13229 0.85936 0.94616 0.89084 0.97015 1.18045 1.29819 0.12864 0.36653 0.46773 1.13260 0.85892 0.98290 0.90793 1.34460 0.95821 1.04617 0.40682 0.18314 0.35199 1.13262 0.85887 0.98570 0.91533 0.97789 1.32975 1.03625 0.17885 0.38204 0.34426 1.15950 0.83052 0.90095 0.55824 1.00016 0.99626 0.98700 0.12293 0.11701 0.29077 1.16037 0.82963 0.94762 0.75189 1.03949 0.88165 0.81635 0.15351 0.19141 0.20690 1.17437 0.81379 0.76449 0.40480 0.86744 0.87274 0.83919 -0.06634 -0.11791 0.22051 1.17443 0.81398 0.78134 0.28155 0.80996 0.94088 0.79987 -0.07229 -0.10857 0.19505 1.17431 0.81400 0.75060 0.58907 0.90645 0.96804 0.76689 0.13484 0.18689 0.20812 1.17422 0.81400 0.75210 0.39092 0.89889 0.91698 0.84282 -0.03438 -0.25976 0.20594 1.17429 0.81410 0.74887 0.52997 0.94528 0.91516 0.79404 0.09663 0.08648 0.26389 1.17438 0.81395 0.75463 0.57797 0.91396 0.95436 0.74696 0.04195 0.14425 0.21859 1.17432 0.81427 0.75226 0.68837 0.76876 0.90554 0.97775 0.10980 0.16895 0.17772 1.17449 0.81362 0.78016 0.27203 0.93458 0.83270 0.81163 0.16537 0.23942 0.20453 0.49784 0.18901 0.51489 0.22159 0.51136 0.22112 0.51574 0.25287 0.51574 0.25287 0.51160 0.23181</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.8574 2.3674 -0.0012</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1683</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.3605 -79.0747 -73.4119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5482 0.0027 -0.0038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0781 -2.7923 2.8705 8.5482 0.0027 -0.0038</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">128.5642 15.9970 0.0149 25.4590 -7.3066 -0.0226 -11.2248 -6.0359 0.0069 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2159.5726 -955.7242 -77.6198 113.9288 0.1459 6.1487 -0.0536 0.1260 -0.0254 -613.7384 -388.6563 -166.6518 -0.0274 0.0486 3.1483</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="O"
                                 id="a1"
                                 x3="3.146845"
                                 y3="-0.683213"
                                 z3="-0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.280859"
                                 y3="-2.761681"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.821083"
                                 y3="-1.081219"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.607514"
                                 y3="-1.513006"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.131315"
                                 y3="2.097129"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.50667"
                                 y3="-0.506233"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.88883"
                                 y3="-0.094279"
                                 z3="-0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8026"
                                 y3="-1.001693"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.797447"
                                 y3="0.890412"
                                 z3="0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.640933"
                                 y3="1.30452"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.315946"
                                 y3="1.77522"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.324582"
                                 y3="0.197265"
                                 z3="-0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.11144"
                                 y3="1.470509"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.97953"
                                 y3="-2.079773"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.462099"
                                 y3="2.025669"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.123291"
                                 y3="2.852216"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.346839"
                                 y3="0.830402"
                                 z3="0.906463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.346585"
                                 y3="0.830536"
                                 z3="-0.907501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.184249"
                                 y3="-0.48668"
                                 z3="-0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 4.891277 0.000000 5.981186 2.279528 0.000000 4.826229 1.290695 1.288096 0.000000 6.866265 5.199253 3.193453 3.918552 0.000000 3.657799 2.384620 2.384768 1.491794 3.696790 0.000000 1.389045 4.142699 4.812206 3.773222 5.477602 2.430663 0.000000 2.365780 2.727336 3.624556 2.463755 5.007832 1.399882 1.415377 0.000000 4.246615 3.683947 2.825320 2.536262 2.627377 1.426593 2.861066 2.477945 0.000000 2.493764 5.007081 5.059777 4.300100 4.837621 2.809097 1.420596 2.453858 2.473294 0.000000 3.749385 4.809704 4.242663 3.809479 3.462258 2.425227 2.443152 2.819233 1.422156 1.406111 0.000000 1.470478 6.338480 7.259135 6.173717 7.694145 4.882202 2.453138 3.720464 5.168716 2.903099 4.308028 0.000000 5.682260 4.312922 2.648567 3.025774 1.196996 2.546134 4.295430 3.821441 1.436346 3.756042 2.446436 6.560756 0.000000 2.578301 2.361007 3.929602 2.648399 5.860508 2.164443 2.183806 1.092502 3.461162 3.448317 3.911689 4.046514 4.707291 0.000000 2.794087 6.076879 6.129010 5.392955 5.593870 3.901809 2.196092 3.452369 3.451586 1.092872 2.160717 2.609962 4.607109 4.364936 0.000000 4.652004 5.786836 4.913374 4.695833 3.341050 3.417021 3.434961 3.913320 2.167126 2.167625 1.094091 4.969870 2.627382 5.005762 2.480564 0.000000 2.133899 6.737657 7.473565 6.462765 7.638678 5.115151 2.778307 4.091482 5.223854 2.892854 4.238196 1.106369 6.552869 4.542039 2.408918 4.769427 0.000000 2.133901 6.737611 7.473603 6.462760 7.638486 5.115139 2.778297 4.091467 5.223841 2.892846 4.238183 1.106369 6.552855 4.542022 2.408919 4.769412 1.813964 0.000000 2.046860 6.853703 8.027379 6.868871 8.707736 5.690952 3.318699 4.411812 6.138164 3.970326 5.368106 1.098548 7.553652 4.496399 3.704322 6.063128 1.805260 1.805260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3650499 0.5421689 0.3890360</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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4095 NPrTT= 21612 LenC2= 3773 LenP2D= 13340.</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= 142 RedAO= T EigKep= 5.02D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19.</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">-642.396089670376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.494760725348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098671054972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.625224954317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130464228969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.106214244104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.519010710213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.635113966328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528899722224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.682119887851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047005921523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.685014768437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002894880585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691220342004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006205573568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691301490078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081148074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691310089681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008599603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691311155170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001065489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333685434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022530264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333645523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333724064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333759733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333789987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333792956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333793117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333793132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.691333793133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-642.691333793</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.407044288102e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.968456914910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.518665579410e+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=53089597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80784 IEndB=       80784 NGot=   939524096 MDV=   887896532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896532 LenY=   887875927</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=  10153 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">3.48477592e+00 9.31421262e-01 -4.72758223e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004879691 -0.006642647 -0.000001404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027509123 -0.091823639 -0.000042460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.091358011 0.034929935 0.000051384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056241344 0.047000941 -0.000011130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078521131 0.041454869 0.000020760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006861636 -0.000386638 -0.000001364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007503503 -0.013082317 0.000001585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240466 -0.004311400 -0.000000074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013200325 0.005726345 -0.000011430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006469205 0.005659486 0.000000643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000691991 0.008589230 -0.000001675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006652014 -0.013951596 0.000000227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071528177 -0.037494922 -0.000003425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001446415 0.004292414 0.000000481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002422254 0.002097498 0.000000083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229158 -0.000938094 -0.000000808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794596 0.006276831 0.004819124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002792676 0.006276910 -0.004820242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005559352 0.006326793 -0.000000274</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091823639</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026402231</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710044075218</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710044164042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077073199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032909157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710071566413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005506786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077006928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005440515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077310282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077331076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077331937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077332023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077332054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710077332059</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">-642.710077332</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.398056568525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.944668673724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.405948156876e+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=53089597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80784 IEndB=       80784 NGot=   939524096 MDV=   887896532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896532 LenY=   887875927</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=  10153 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">
                  <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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-18.836615 -18.816545 -18.814202 -14.226547 -14.024799 -10.018122 -10.005405 -9.986598 -9.984351 -9.964171 -9.961885 -9.959249 -9.955993 -1.125800 -1.014746 -0.970580 -0.853424 -0.835125 -0.764048 -0.747589 -0.689757 -0.665878 -0.608388 -0.575397 -0.538582 -0.511452 -0.488922 -0.484467 -0.483221 -0.450904 -0.450339 -0.432713 -0.413698 -0.407124 -0.391360 -0.382347 -0.350887 -0.322411 -0.313166 -0.306714 -0.303153 -0.285062 -0.280485 -0.268399 -0.249397 -0.238763 -0.154804 -0.097490 -0.069610 -0.021888 0.005875 0.009626 0.036371 0.060831 0.077118 0.086412 0.099270 0.113816 0.127731 0.134542 0.138436 0.145684 0.160873 0.182062 0.191551 0.198734 0.220387 0.223059 0.234552 0.249436 0.262860 0.264978 0.284098 0.293106 0.295831 0.305220 0.326337 0.342129 0.349921 0.361427 0.362877 0.368353 0.378688 0.382809 0.386513 0.402853 0.435813 0.445158 0.472752 0.476346 0.493700 0.528855 0.540970 0.562803 0.571756 0.602378 0.605899 0.614515 0.644683 0.672086 0.683155 0.694163 0.711560 0.715277 0.755741 0.757587 0.792713 0.830155 0.833670 0.860533 0.903974 0.929365 0.965546 0.982580 1.003611 1.015199 1.041476 1.059353 1.076950 1.094025 1.132680 1.237861 1.292437 1.348116 1.362426 1.423612 1.549307 1.719223 1.769583 22.206369 22.478253 22.482452 22.526515 22.589120 22.644667 22.663180 22.730100 31.326147 31.487925 41.437228 41.511382 41.546561</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">29.116146 29.116369 29.116697 22.046759 22.047903 15.956654 15.954063 15.954609 15.958122 15.954395 15.948094 15.954264 15.952597 2.499643 2.544610 2.817190 1.883182 1.957362 1.834887 1.726438 1.703988 1.926271 1.644710 1.736458 1.792975 1.955690 1.535355 1.688946 1.918738 2.392382 1.204802 1.271213 1.366002 1.737918 1.096916 1.443387 1.329030 2.140418 1.794602 1.802894 1.633574 1.467944 2.269735 2.360624 2.575040 1.773234 2.428053 1.640720 1.930098 1.945776 2.082977 1.884041 2.631732 1.212561 1.961685 1.974373 1.558114 1.603909 2.272671 1.714954 1.205336 2.087567 2.029915 1.716523 2.018683 1.083550 1.661732 2.420871 1.287036 1.481494 1.354194 2.086943 1.361679 1.335655 1.382988 1.686725 2.254988 1.736277 2.169495 1.512822 2.065428 1.465129 1.995156 2.005505 2.334591 1.487418 1.753005 2.269908 1.672354 2.238346 1.990701 2.616663 1.896334 2.638621 2.725140 2.311035 2.413193 2.029566 2.319667 2.596313 2.270192 2.136299 2.339249 2.390261 2.440981 2.668622 2.536558 3.046224 3.564973 2.759954 2.736919 2.819389 2.866846 2.902498 2.900765 2.499408 2.800820 3.015619 2.958498 2.874026 2.901593 2.809147 2.732333 3.789424 3.856497 3.251773 4.860127 5.364356 5.381901 57.412251 57.391714 57.411448 57.404211 57.409341 57.395857 57.398850 57.382387 80.067012 80.058296 105.851431 105.841780 105.837911</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.398056568525D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT882.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T08:06:11.000+02:00</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.240340 -0.173286 -0.141560 0.036654 0.021179 0.226929 0.383791 -0.499191 0.298277 -0.368705 -0.341013 -0.537758 -0.228528 0.313150 0.263529 0.267520 0.231382 0.231381 0.256589</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="41">-10.01812 -10.00540 -9.98660 -9.98435 -9.96417 -9.96189 -9.95925 -9.95599 -1.12580 -1.01475 -0.97058 -0.85342 -0.83512 -0.76405 -0.74759 -0.68976 -0.66588 -0.60839 -0.57540 -0.53858 -0.51145 -0.48892 -0.48447 -0.48322 -0.45090 -0.45034 -0.43271 -0.41370 -0.40712 -0.39136 -0.38235 -0.35089 -0.32241 -0.31317 -0.30671 -0.30315 -0.28506 -0.28048 -0.26840 -0.24940 -0.23876</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">1.13234 0.85934 0.94751 0.90056 0.95869 1.17204 1.29775 0.14180 0.36730 0.47054 1.13277 0.85881 0.99260 0.93153 1.34001 0.90469 1.03870 0.42893 0.19868 0.36784 1.13279 0.85876 0.99548 0.93805 0.93386 1.31275 1.03042 0.20016 0.39922 0.36162 1.15966 0.83047 0.89468 0.64671 0.97475 0.96957 0.96464 0.11844 0.10791 0.31076 1.16047 0.82958 0.95505 0.77586 1.00092 0.88657 0.80627 0.16657 0.20512 0.22046 1.17440 0.81383 0.76467 0.41070 0.86106 0.86331 0.84001 -0.08922 -0.12912 0.21894 1.17447 0.81401 0.77938 0.30578 0.80188 0.93275 0.79569 -0.07190 -0.10626 0.19720 1.17431 0.81401 0.75110 0.58770 0.89901 0.97290 0.76696 0.12932 0.18069 0.20952 1.17426 0.81402 0.75198 0.40390 0.89420 0.90973 0.83620 -0.04049 -0.25341 0.20941 1.17433 0.81411 0.75003 0.53988 0.93940 0.90991 0.78483 0.09597 0.08223 0.26485 1.17441 0.81396 0.75524 0.58522 0.90586 0.95281 0.74278 0.04574 0.14618 0.22091 1.17435 0.81431 0.74970 0.69443 0.77663 0.88834 0.97023 0.11723 0.16781 0.18115 1.17456 0.81368 0.78403 0.30115 0.91246 0.82450 0.79811 0.15793 0.22875 0.20888 0.49944 0.18536 0.51288 0.22682 0.51131 0.22026 0.51080 0.25902 0.51080 0.25902 0.51143 0.22913</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.247845 -0.194561 -0.163115 0.022403 -0.006868 0.271411 0.377010 -0.485513 0.300199 -0.355540 -0.343101 -0.534171 -0.204043 0.315200 0.260298 0.268436 0.230177 0.230178 0.259443</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">3.57142479e+00 1.00166073e+00 -7.88212477e-05</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">9.0777 2.5460 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4279</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.9847 -80.4476 -74.0290</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8127 -0.0020 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8358 -3.6272 2.7914 8.8127 -0.0020 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">136.8583 15.6528 0.0140 29.5950 -4.0611 -0.0076 -10.3551 -5.3733 0.0088 -0.0056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2165.6021 -1007.8014 -78.7413 130.9664 0.0665 20.3643 -0.0058 0.1185 -0.0110 -643.4219 -400.9007 -173.8479 0.0069 0.0307 5.5776</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">-642.7100773</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.423E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.114E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6213704,-2.6967196,2.0753491,6.5520504,-0.0014639,0.0001721</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.5714248 1.0016607 -0.0000788</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.14684543"
                        y3="-0.68321296"
                        z3="-0.00046091">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000496392 0.000393157 -0.000000252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044534 0.000527198 0.000000238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000736366 0.000104788 0.000000384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000593505 -0.000663044 0.000000191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000956196 -0.000547929 0.000025262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.002206532 -0.001108559 0.000002785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000494912 -0.000075653 -0.000000134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000725692 -0.000021958 -0.000000471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001081288 0.000383778 0.000020214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000522773 -0.000294568 -0.000001592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000602389 0.000212165 0.000001097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000065857 0.000095982 0.000000368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.001370509 0.000738489 -0.000048037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000043954 0.000291363 -0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000248897 -0.000026889 -0.000000330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029062 -0.000030586 0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000091832 -0.000078861 -0.000026460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000091571 -0.000078896 0.000026345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000225461 0.000180025 0.000000032</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2808588"
                        y3="-2.76168118"
                        z3="-0.00016781"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.82108326"
                        y3="-1.08121865"
                        z3="0.00050021"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.60751367"
                        y3="-1.51300628"
                        z3="0.00012606"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.13131479"
                        y3="2.09712948"
                        z3="-0.00018229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50666989"
                        y3="-0.50623313"
                        z3="0.0000291"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88882958"
                        y3="-0.09427927"
                        z3="-0.00025783"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80260024"
                        y3="-1.00169264"
                        z3="-0.00019267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.79744684"
                        y3="0.89041159"
                        z3="0.00017122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64093295"
                        y3="1.30452049"
                        z3="-0.00011696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.31594571"
                        y3="1.77521991"
                        z3="0.00008514"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.32458154"
                        y3="0.19726526"
                        z3="-0.00056262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1114399"
                        y3="1.47050905"
                        z3="0.00038498"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9795297"
                        y3="-2.07977252"
                        z3="-0.00030477"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.46209861"
                        y3="2.02566926"
                        z3="-0.00016437"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12329108"
                        y3="2.85221568"
                        z3="0.00018423"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.34683948"
                        y3="0.83040181"
                        z3="0.90646319"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.3465851"
                        y3="0.83053599"
                        z3="-0.90750095"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.18424871"
                        y3="-0.4866799"
                        z3="-0.00073394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288665</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.14684"
                        y3="-0.68321"
                        z3="-0.00046"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.28086"
                        y3="-2.76168"
                        z3="-0.00017"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.82108"
                        y3="-1.08122"
                        z3="0.0005"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.60751"
                        y3="-1.51301"
                        z3="0.00013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.13131"
                        y3="2.09713"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50667"
                        y3="-0.50623"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88883"
                        y3="-0.09428"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8026"
                        y3="-1.00169"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.79745"
                        y3="0.89041"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64093"
                        y3="1.30452"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.31595"
                        y3="1.77522"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.32458"
                        y3="0.19727"
                        z3="-0.00056"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.11144"
                        y3="1.47051"
                        z3="0.00039"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.97953"
                        y3="-2.07977"
                        z3="-0.00031"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4621"
                        y3="2.02567"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12329"
                        y3="2.85222"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.34684"
                        y3="0.8304"
                        z3="0.90646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.34659"
                        y3="0.83054"
                        z3="-0.9075"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.18425"
                        y3="-0.48668"
                        z3="-0.00073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C8H6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</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/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19983.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=000288665-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288665</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 14 12 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="19">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 2 0 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="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002238 0.000512 0.007886 0.002587</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.358927e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">721.5581318650</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="O"
                                 id="a1"
                                 x3="3.146845"
                                 y3="-0.683213"
                                 z3="-0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.280859"
                                 y3="-2.761681"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.821083"
                                 y3="-1.081219"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.607514"
                                 y3="-1.513006"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.131315"
                                 y3="2.097129"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.50667"
                                 y3="-0.506233"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.88883"
                                 y3="-0.094279"
                                 z3="-0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8026"
                                 y3="-1.001693"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.797447"
                                 y3="0.890412"
                                 z3="0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.640933"
                                 y3="1.30452"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.315946"
                                 y3="1.77522"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.324582"
                                 y3="0.197265"
                                 z3="-0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.11144"
                                 y3="1.470509"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.97953"
                                 y3="-2.079773"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.462099"
                                 y3="2.025669"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.123291"
                                 y3="2.852216"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.346839"
                                 y3="0.830402"
                                 z3="0.906463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.346585"
                                 y3="0.830536"
                                 z3="-0.907501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.184249"
                                 y3="-0.48668"
                                 z3="-0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 4.891277 0.000000 5.981185 2.279527 0.000000 4.826229 1.290695 1.288095 0.000000 6.866265 5.199252 3.193453 3.918551 0.000000 3.657799 2.384620 2.384768 1.491794 3.696790 0.000000 1.389045 4.142700 4.812207 3.773222 5.477602 2.430664 0.000000 2.365780 2.727336 3.624556 2.463755 5.007832 1.399882 1.415378 0.000000 4.246615 3.683948 2.825320 2.536262 2.627376 1.426593 2.861066 2.477945 0.000000 2.493763 5.007081 5.059776 4.300100 4.837621 2.809097 1.420596 2.453858 2.473294 0.000000 3.749384 4.809704 4.242664 3.809479 3.462258 2.425227 2.443152 2.819234 1.422157 1.406111 0.000000 1.470478 6.338480 7.259136 6.173718 7.694146 4.882203 2.453138 3.720465 5.168717 2.903099 4.308028 0.000000 5.682260 4.312922 2.648567 3.025773 1.196995 2.546134 4.295430 3.821441 1.436346 3.756043 2.446437 6.560757 0.000000 2.578301 2.361008 3.929602 2.648400 5.860508 2.164444 2.183807 1.092502 3.461163 3.448317 3.911690 4.046514 4.707292 0.000000 2.794086 6.076879 6.129010 5.392956 5.593870 3.901809 2.196091 3.452370 3.451586 1.092872 2.160717 2.609963 4.607110 4.364936 0.000000 4.652004 5.786837 4.913375 4.695833 3.341050 3.417021 3.434962 3.913320 2.167126 2.167625 1.094092 4.969870 2.627382 5.005763 2.480565 0.000000 2.133900 6.737657 7.473565 6.462765 7.638677 5.115151 2.778306 4.091482 5.223853 2.892854 4.238195 1.106370 6.552868 4.542039 2.408917 4.769427 0.000000 2.133901 6.737611 7.473603 6.462760 7.638486 5.115139 2.778297 4.091467 5.223841 2.892846 4.238183 1.106369 6.552855 4.542022 2.408919 4.769412 1.813964 0.000000 2.046861 6.853703 8.027379 6.868871 8.707736 5.690953 3.318699 4.411812 6.138165 3.970326 5.368106 1.098548 7.553653 4.496399 3.704322 6.063128 1.805261 1.805260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6N2O3</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="O"
                                 id="a1"
                                 x3="3.018153"
                                 y3="0.730075"
                                 z3="0.000393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.469108"
                                 y3="2.676633"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.958938"
                                 y3="0.951337"
                                 z3="-0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.758676"
                                 y3="1.41884"
                                 z3="-0.000194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.174998"
                                 y3="-2.234798"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.628527"
                                 y3="0.445078"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.778113"
                                 y3="0.104179"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.665511"
                                 y3="0.979058"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.877855"
                                 y3="-0.959558"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.57171"
                                 y3="-1.301342"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.261229"
                                 y3="-1.811038"
                                 z3="-0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.221424"
                                 y3="-0.115172"
                                 z3="0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.174109"
                                 y3="-1.578278"
                                 z3="-0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.810467"
                                 y3="2.061901"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.413853"
                                 y3="-1.99788"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.100523"
                                 y3="-2.893262"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.262404"
                                 y3="-0.747373"
                                 z3="-0.906531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.262154"
                                 y3="-0.747515"
                                 z3="0.907433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.060479"
                                 y3="0.593908"
                                 z3="0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.0972</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3650500 0.5421688 0.3890360</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= 4095 NPrTT= 21612 LenC2= 3773 LenP2D= 13340.</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= 142 RedAO= T EigKep= 5.02D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19.</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">-642.399734828758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.495606280669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095871451910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.626831827763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131225547094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.780104024689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.846727803074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.600611553542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.820507528853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.632570522506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031958968965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.686420058440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053849535934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.707831243502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021411185062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.709949731133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002118487631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710008513437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058782304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710031438502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022925065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710033437985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001999483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078737172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045299187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078797096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078632799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078825235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078856483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078856950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078857074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078857105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-642.710078857098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-642.710078857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.398056891607e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.944668778196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.405948783130e+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=53089829.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81016 IEndB=       81016 NGot=   939524096 MDV=   887896300</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896300 LenY=   887875695</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=  10153 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523760 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=53014670.</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= 10153 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 5.55D+02 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 4.45D+02 4.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.43D+00 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.47D-03 6.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 3.24D-07 5.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 5.07D-11 7.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 5.77D-15 1.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 60 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 117.04 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">177.795 15.948 125.941 0.011 0.004 47.375</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.787 92.071 316.360 0.024 0.018 69.501</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">PT647.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T08:09:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.83661 -18.81655 -18.81420 -14.22655 -14.02480 -10.01812 -10.00540 -9.98660 -9.98435 -9.96417 -9.96189 -9.95925 -9.95599 -1.12580 -1.01474 -0.97058 -0.85342 -0.83512 -0.76405 -0.74759 -0.68976 -0.66588 -0.60839 -0.57540 -0.53858 -0.51145 -0.48892 -0.48447 -0.48322 -0.45090 -0.45034 -0.43271 -0.41370 -0.40712 -0.39136 -0.38235 -0.35089 -0.32241 -0.31317 -0.30671 -0.30315 -0.28506 -0.28048 -0.26840 -0.24940 -0.23876</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.15480 -0.09749 -0.06961 -0.02189 0.00587 0.00963 0.03637 0.06083 0.07712 0.08641 0.09927 0.11382 0.12774 0.13454 0.13844 0.14568 0.16087 0.18207 0.19155 0.19874 0.22039 0.22306 0.23458 0.24943 0.26286 0.26498 0.28411 0.29311 0.29583 0.30522 0.32634 0.34213 0.34993 0.36142 0.36288 0.36834 0.37871 0.38282 0.38651 0.40286 0.43582 0.44516 0.47274 0.47634 0.49370 0.52885 0.54097 0.56280 0.57175 0.60237 0.60590 0.61452 0.64467 0.67209 0.68315 0.69416 0.71157 0.71528 0.75574 0.75758 0.79271 0.83016 0.83367 0.86053 0.90397 0.92937 0.96554 0.98258 1.00362 1.01520 1.04147 1.05936 1.07695 1.09403 1.13268 1.23786 1.29244 1.34812 1.36243 1.42361 1.54931 1.71922 1.76958 22.20637 22.47826 22.48245 22.52652 22.58912 22.64467 22.66318 22.73010 31.32615 31.48793 41.43723 41.51138 41.54656</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.247843 -0.194564 -0.163116 0.022402 -0.006879 0.271422 0.377045 -0.485491 0.300165 -0.355556 -0.343125 -0.534195 -0.203998 0.315185 0.260298 0.268435 0.230183 0.230184 0.259449</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.247843 -0.194564 -0.163116 0.022402 -0.006879 0.271422 0.377045 -0.170307 0.300165 -0.095258 -0.074690 0.185620 -0.203998</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">3.59954278e+00 -8.95541151e-01 7.89740935e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77795389e+02 1.59478248e+01 1.25941254e+02 1.06708352e-02 3.69194273e-03 4.73747561e+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">-6.6845 -4.0225 -0.0007 0.0000 0.0008 4.7249 39.2024 75.5502 100.8581</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="51">39.1077 75.5438 100.8569 154.3613 171.3251 183.7584 208.8195 270.4877 277.4645 337.0349 372.6569 426.6387 429.6350 477.5402 520.2767 576.3617 596.9513 670.0942 689.4336 690.3505 734.4292 750.0723 834.9953 872.7839 925.5014 965.9704 998.3373 1045.0437 1113.2145 1137.9665 1167.8153 1194.7229 1206.2809 1238.2669 1271.7620 1355.1358 1379.2962 1436.7375 1442.3717 1468.2285 1469.3331 1493.1421 1557.3458 1626.9236 2172.4496 2972.5816 3066.9149 3142.4400 3161.1679 3182.7014 3191.6346</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">15.0366 4.1184 4.4659 7.7616 7.6532 5.8559 1.1904 4.2858 4.1840 9.2528 8.7263 3.4423 12.5497 10.7176 6.0053 3.6391 5.8288 7.3870 5.3209 6.7452 5.3547 9.6391 1.4641 7.4375 1.4749 1.3571 4.7599 3.2722 1.2574 1.4658 1.4047 2.4690 5.8939 4.1078 1.7256 4.3751 12.8633 1.1875 4.7063 1.0989 1.0492 2.7328 8.5262 7.1747 12.6247 1.0327 1.1048 1.1002 1.0892 1.0962 1.0924</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0135 0.0138 0.0268 0.1090 0.1324 0.1165 0.0306 0.1847 0.1898 0.6193 0.7140 0.3692 1.3648 1.4400 0.9578 0.7123 1.2238 1.9543 1.4901 1.8940 1.7017 3.1952 0.6014 3.3380 0.7443 0.7461 2.7951 2.1055 0.9181 1.1184 1.1287 2.0763 5.0530 3.7110 1.6444 4.7338 14.4185 1.4443 5.7687 1.3958 1.3346 3.5897 12.1837 11.1889 35.1052 5.3764 6.1227 6.4012 6.4129 6.5421 6.5561</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.1284 0.0531 5.3624 2.0209 0.0103 6.9838 0.0133 9.1115 0.4588 3.4333 0.1600 0.4605 0.6327 0.0847 4.0451 16.9728 1.8505 8.2080 0.2795 15.0070 2.8789 25.1516 48.6187 14.2334 24.4261 3.4629 60.5433 1.8436 0.0882 5.3417 3.8378 39.3368 138.5901 210.2370 98.1966 0.4598 107.8658 20.8784 8.8800 58.0509 16.9123 137.6047 1.4086 116.5113 15.8759 51.0208 37.1189 14.7732 2.1272 4.0599 12.5731</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 -0.07 0.00 0.00 0.58 0.00 0.00 -0.73 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.12 -0.04 -0.02 -0.07 0.04 0.02 -0.07 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 0.31 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.26 0.00 0.00 -0.23 0.24 0.01 0.31 -0.24 -0.01 0.31 0.00 0.00 0.53 0.00 0.00 0.28 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.26 0.00 0.00 -0.23 0.00 0.00 -0.30 -0.15 0.29 -0.39 0.15 -0.29 -0.39 0.00 0.00 -0.08 -0.04 0.07 0.00 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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.19" size="3">-0.000485461 0.000408913 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000045641 0.000513231 0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000738976 0.000102807 0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000592248 -0.000651957 0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000951197 -0.000544065 0.000025237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.002237691 -0.001051628 0.000002778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000504723 -0.000085927 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000707047 -0.000014113 -0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.001091665 0.000397393 0.000020272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000556310 -0.000387266 -0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000601567 0.000220388 0.000001132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000055611 0.000119772 0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.001367504 0.000722649 -0.000048024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000045750 0.000288218 -0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000214857 -0.000020893 -0.000000337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000029843 -0.000030491 0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000104792 -0.000084133 -0.000025377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000104452 -0.000083961 0.000024962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000224889 0.000181063 0.000000031</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.280859"
                        y3="-2.761681"
                        z3="-0.000168"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.821083"
                        y3="-1.081219"
                        z3="0.0005"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.607514"
                        y3="-1.513006"
                        z3="0.000126"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.131315"
                        y3="2.097129"
                        z3="-0.000182"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50667"
                        y3="-0.506233"
                        z3="0.000029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88883"
                        y3="-0.094279"
                        z3="-0.000258"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8026"
                        y3="-1.001693"
                        z3="-0.000193"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.797447"
                        y3="0.890412"
                        z3="0.000171"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.640933"
                        y3="1.30452"
                        z3="-0.000117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.315946"
                        y3="1.77522"
                        z3="0.000085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.324582"
                        y3="0.197265"
                        z3="-0.000563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.11144"
                        y3="1.470509"
                        z3="0.000385"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.97953"
                        y3="-2.079773"
                        z3="-0.000305"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.462099"
                        y3="2.025669"
                        z3="-0.000164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.123291"
                        y3="2.852216"
                        z3="0.000184"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.346839"
                        y3="0.830402"
                        z3="0.906463"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.346585"
                        y3="0.830536"
                        z3="-0.907501"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.184249"
                        y3="-0.48668"
                        z3="-0.000734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.0972</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s4;s1;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
