<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="-2.13058"
                        y3="0.05267"
                        z3="-1.04956"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80298"
                        y3="2.43888"
                        z3="0.33213"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.16588"
                        y3="-1.53633"
                        z3="0.19774"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.18848"
                        y3="-0.88437"
                        z3="-0.90901"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.23118"
                        y3="0.60751"
                        z3="0.48739"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26195"
                        y3="0.28252"
                        z3="-0.79722"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03467"
                        y3="-0.06689"
                        z3="-0.17417"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06499"
                        y3="1.29992"
                        z3="0.06626"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.29758"
                        y3="-0.73462"
                        z3="-0.03238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.45466"
                        y3="-0.49517"
                        z3="1.06053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88435"
                        y3="-0.65677"
                        z3="0.97731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.24937"
                        y3="-0.31725"
                        z3="-0.29995"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.09893"
                        y3="0.71465"
                        z3="-1.82807"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.79203"
                        y3="-1.80423"
                        z3="-1.0869"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.97387"
                        y3="1.01806"
                        z3="1.04842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.86009"
                        y3="-0.67507"
                        z3="1.93722"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.51789"
                        y3="-0.97971"
                        z3="1.7824"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.16075"
                        y3="-0.2636"
                        z3="-0.85494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C7H6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</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/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30789.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=000226067.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">000226067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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 4 4 5 5 5 6 6 6 7 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 12 8 9 6 9 14 8 9 15 7 8 13 10 11 16 12 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4077 1.3966 1.1986 1.204 1.4942 1.4216 1.0173 1.4201 1.4408 1.0173 1.4804 1.5574 1.1296 1.3727 1.4412 1.0745 1.3711 1.0742 1.0684</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="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">7 6 6 9 8 8 9 4 4 4 7 7 8 1 1 6 2 2 5 3 3 4 7 7 11 10 10 12 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">12 9 14 14 9 15 15 7 8 13 8 13 13 6 10 10 5 6 6 4 5 5 11 16 16 12 17 17 11 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">105.5084 110.8163 118.5265 120.4705 112.6464 124.4921 122.7679 112.9721 103.4096 108.6607 111.8679 110.3639 109.2973 113.5847 110.3434 136.0701 125.2431 129.1266 105.6245 127.6148 125.7719 106.5363 106.6522 128.0853 125.2606 106.8659 125.1359 127.9977 110.6297 113.0314 136.3386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">12 12 7 7 9 9 9 14 14 14 6 6 14 14 9 9 15 15 8 8 15 15 4 4 8 8 13 13 4 4 7 7 13 13 1 1 6 6 7 7 16 16 10 10 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 7 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 10 11 18 7 8 13 7 8 13 3 5 3 5 2 6 2 6 3 4 3 4 1 10 1 10 1 10 2 5 2 5 2 5 11 16 11 16 12 17 12 17 1 18 1 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">179.7694 0.1692 -0.1948 179.6668 -111.1109 10.0171 126.0634 34.3889 155.5169 -88.4368 173.7348 -9.337 29.0018 -154.07 -177.646 1.5425 -1.0878 178.1006 -178.3005 4.6985 5.0731 -171.9279 -114.2376 65.222 129.5597 -50.9806 7.6351 -172.9052 172.3686 -6.777 -65.76 115.0944 56.7747 -122.3708 -0.0829 -179.597 -179.5548 0.9312 -0.0384 -179.795 179.4932 -0.2634 0.1473 -179.6682 179.8946 0.0792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 18798 LenC2= 3360 LenP2D= 12160.</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= 132 RedAO= T EigKep= 2.19D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 106</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="48">0.00328 0.00506 0.00935 0.00969 0.01249 0.01287 0.01609 0.01889 0.02093 0.02111 0.02315 0.03926 0.04602 0.05372 0.05551 0.06982 0.13913 0.14837 0.15866 0.15995 0.16008 0.16038 0.21101 0.22425 0.23948 0.24832 0.24945 0.25508 0.26802 0.29694 0.30986 0.31481 0.34592 0.36342 0.36692 0.37202 0.38021 0.38798 0.39138 0.40821 0.42151 0.43726 0.44760 0.45315 0.47858 0.52687 0.83907 1.04141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.89248073D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00205760 0.00000242 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000314 0.00000258 0.00000258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">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 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">2.67298 2.65401 2.36000 2.36514 2.79330 2.62260 1.92358 2.63893 2.71401 1.92796 2.83301 2.95983 2.09464 2.61875 2.73515 2.05673 2.61638 2.05597 2.05244 1.86081 1.98821 2.16702 2.12700 1.98607 2.17260 2.12451 2.00801 1.77482 1.94178 1.98611 1.87567 1.87355 2.01457 1.90890 2.35960 2.22731 2.21419 1.84165 2.25208 2.19719 1.83391 1.87059 2.20063 2.21191 1.86672 2.21411 2.20233 1.91775 2.01970 2.34572 3.13115 0.00327 -0.00363 3.13279 -2.15914 -0.00418 1.98597 0.93632 3.09128 -1.20175 3.13637 -0.00421 0.03972 -3.10086 3.13551 -0.01499 -0.00290 3.12979 -3.12815 0.01247 0.01036 -3.13221 -1.97472 1.14850 2.27032 -0.88964 0.19844 -2.96151 -3.13933 0.01109 -0.96956 2.18085 1.10352 -2.02925 -0.00172 -3.13277 -3.12573 0.02640 -0.00052 -3.13514 3.13044 -0.00418 0.00259 -3.13247 3.13727 0.00221</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">0.00009 0.00006 0.00021 0.00016 0.00000 0.00000 -0.00002 0.00000 -0.00013 -0.00002 0.00005 -0.00005 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00007 0.00003 0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00007 -0.00004 0.00002 0.00004 -0.00006 -0.00001 -0.00005 0.00006 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">-0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00012 0.00019 -0.00015 -0.00010 0.00031 0.00027 0.00028 -0.00071 -0.00074 -0.00073 -0.00024 -0.00024 0.00075 0.00074 0.00004 0.00007 -0.00009 -0.00005 0.00009 0.00009 0.00021 0.00022 -0.00007 -0.00016 -0.00004 -0.00013 -0.00005 -0.00014 -0.00016 -0.00020 -0.00020 -0.00024 -0.00019 -0.00022 -0.00015 -0.00005 -0.00006 0.00004 0.00005 0.00007 -0.00004 -0.00003 0.00006 -0.00001 0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">0.00035 0.00023 0.00019 0.00014 0.00000 0.00009 0.00003 0.00004 -0.00036 0.00001 0.00019 -0.00009 -0.00006 -0.00004 -0.00004 0.00010 -0.00004 0.00009 0.00009 -0.00028 0.00012 -0.00014 0.00003 0.00029 -0.00047 0.00018 0.00002 -0.00006 0.00029 -0.00038 -0.00013 0.00031 -0.00026 0.00006 0.00019 -0.00016 0.00029 -0.00013 -0.00012 0.00034 -0.00022 0.00008 0.00034 -0.00043 -0.00005 -0.00045 0.00050 0.00018 -0.00023 0.00004 -0.00016 0.00005 0.00076 0.00012 -0.00045 -0.00096 -0.00052 -0.00009 -0.00060 -0.00016 -0.00092 0.00108 -0.00126 0.00074 0.00092 0.00018 0.00124 0.00050 0.00115 -0.00076 0.00084 -0.00108 0.00349 0.00321 0.00384 0.00356 0.00378 0.00350 -0.00030 0.00043 -0.00053 0.00020 -0.00072 0.00002 -0.00079 -0.00023 -0.00052 0.00004 0.00123 0.00055 0.00067 -0.00001 -0.00123 -0.00043 -0.00055 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">0.00033 0.00022 0.00024 0.00018 0.00000 0.00008 0.00002 0.00000 -0.00040 0.00000 0.00020 -0.00011 -0.00004 -0.00005 -0.00005 0.00008 -0.00005 0.00008 0.00007 -0.00027 0.00010 -0.00012 0.00000 0.00027 -0.00048 0.00020 0.00000 -0.00007 0.00031 -0.00040 -0.00011 0.00031 -0.00024 0.00006 0.00018 -0.00017 0.00027 -0.00011 -0.00015 0.00033 -0.00019 0.00008 0.00032 -0.00040 -0.00005 -0.00042 0.00047 0.00018 -0.00021 0.00003 -0.00004 0.00023 0.00060 0.00003 -0.00015 -0.00068 -0.00024 -0.00080 -0.00134 -0.00089 -0.00115 0.00084 -0.00052 0.00148 0.00096 0.00025 0.00116 0.00045 0.00125 -0.00067 0.00105 -0.00086 0.00342 0.00305 0.00380 0.00343 0.00373 0.00336 -0.00047 0.00023 -0.00073 -0.00003 -0.00090 -0.00020 -0.00094 -0.00028 -0.00058 0.00008 0.00129 0.00061 0.00063 -0.00004 -0.00117 -0.00044 -0.00050 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">2.67331 2.65423 2.36024 2.36532 2.79330 2.62268 1.92360 2.63894 2.71360 1.92796 2.83321 2.95972 2.09460 2.61870 2.73510 2.05682 2.61633 2.05605 2.05252 1.86054 1.98831 2.16690 2.12700 1.98634 2.17213 2.12471 2.00801 1.77475 1.94209 1.98571 1.87556 1.87386 2.01433 1.90896 2.35977 2.22714 2.21446 1.84154 2.25193 2.19753 1.83372 1.87067 2.20095 2.21150 1.86667 2.21369 2.20280 1.91792 2.01949 2.34575 3.13111 0.00351 -0.00303 3.13282 -2.15929 -0.00486 1.98573 0.93552 3.08995 -1.20264 3.13521 -0.00337 0.03921 -3.09938 3.13647 -0.01474 -0.00174 3.13024 -3.12690 0.01180 0.01141 -3.13307 -1.97131 1.15155 2.27412 -0.88621 0.20217 -2.95815 -3.13980 0.01132 -0.97030 2.18082 1.10262 -2.02945 -0.00266 -3.13305 -3.12631 0.02648 0.00077 -3.13453 3.13107 -0.00422 0.00143 -3.13291 3.13677 0.00243</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">0.000214 0.000044 0.009282 0.002058</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">-7.636833e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 5 5 5 6 6 6 7 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 12 8 9 6 9 14 8 9 15 7 8 13 10 11 16 12 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4145 1.4044 1.2489 1.2516 1.4781 1.3878 1.0179 1.3965 1.4362 1.0202 1.4992 1.5663 1.1084 1.3858 1.4474 1.0884 1.3845 1.088 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">7 6 6 9 8 8 9 4 4 4 7 7 8 1 1 6 2 2 5 3 3 4 7 7 11 10 10 12 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">12 9 14 14 9 15 15 7 8 13 8 13 13 6 10 10 5 6 6 4 5 5 11 16 16 12 17 17 11 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">106.6165 113.9162 124.1613 121.8682 113.7933 124.4811 121.7253 115.0506 101.6896 111.2557 113.7956 107.468 107.3466 115.4265 109.3721 135.1948 127.6153 126.8637 105.5188 129.0344 125.89 105.0756 107.177 126.087 126.7329 106.9552 126.8591 126.1844 109.8788 115.7202 134.4</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">12 12 7 7 9 9 9 14 14 14 6 6 14 14 9 9 15 15 8 8 15 15 4 4 8 8 13 13 4 4 7 7 13 13 1 1 6 6 7 7 16 16 10 10 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 7 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 10 11 18 7 8 13 7 8 13 3 5 3 5 2 6 2 6 3 4 3 4 1 10 1 10 1 10 2 5 2 5 2 5 11 16 11 16 12 17 12 17 1 18 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">179.4016 0.1876 -0.2078 179.4955 -123.7096 -0.2394 113.7879 53.6473 177.1175 -68.8551 179.7008 -0.2412 2.2759 -177.6661 179.6515 -0.859 -0.166 179.3235 -179.2297 0.7146 0.5934 -179.4623 -113.1433 65.8044 130.0795 -50.9728 11.37 -169.6823 -179.8703 0.6352 -55.5518 124.9536 63.2271 -116.2675 -0.0986 -179.4945 -179.0912 1.5129 -0.0298 -179.6304 179.361 -0.2395 0.1486 -179.4773 179.7526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.130583"
                                 y3="0.052671"
                                 z3="-1.049563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.802983"
                                 y3="2.438883"
                                 z3="0.332133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.165878"
                                 y3="-1.536334"
                                 z3="0.197738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.188477"
                                 y3="-0.884369"
                                 z3="-0.909014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.231182"
                                 y3="0.607514"
                                 z3="0.487387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.261945"
                                 y3="0.282522"
                                 z3="-0.797216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.034668"
                                 y3="-0.066891"
                                 z3="-0.174168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.064993"
                                 y3="1.299917"
                                 z3="0.066259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.297581"
                                 y3="-0.734621"
                                 z3="-0.03238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.454664"
                                 y3="-0.495166"
                                 z3="1.060533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.884345"
                                 y3="-0.656769"
                                 z3="0.977306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.249371"
                                 y3="-0.317252"
                                 z3="-0.299954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.09893"
                                 y3="0.714653"
                                 z3="-1.828072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.792025"
                                 y3="-1.80423"
                                 z3="-1.086897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.973865"
                                 y3="1.018057"
                                 z3="1.048422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.860085"
                                 y3="-0.675073"
                                 z3="1.937222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.517893"
                                 y3="-0.979709"
                                 z3="1.782403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.160751"
                                 y3="-0.263603"
                                 z3="-0.85494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8399728 0.6345779 0.5568373</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.06314 -0.05618 -0.00391 0.00103 0.04560 0.05800 0.07303 0.08013 0.10258 0.10653 0.11981 0.13394 0.13700 0.14258 0.17008 0.18570 0.19671 0.20370 0.22437 0.23956 0.24987 0.26659 0.28325 0.28526 0.29833 0.30444 0.31921 0.32367 0.33539 0.33819 0.34693 0.35087 0.35958 0.39176 0.39625 0.41744 0.42370 0.43476 0.44594 0.49832 0.51950 0.52332 0.54596 0.57314 0.58296 0.59364 0.61775 0.64306 0.65525 0.67656 0.72439 0.72857 0.74791 0.78988 0.79460 0.80765 0.81799 0.83209 0.85735 0.86907 0.88149 0.89042 0.91386 0.94110 0.97504 1.00061 1.08392 1.12730 1.13686 1.19774 1.22336 1.34253 1.37279 1.42500 1.61409 1.65557 1.73568 22.29978 22.37651 22.42173 22.46044 22.56857 22.62110 22.70682 31.41937 31.46859 41.49118 41.51448 41.52579</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="132">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</array>
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13241 0.85922 0.96165 0.89113 1.00778 1.20788 1.20304 0.16473 0.43970 0.35920 1.13245 0.85920 0.97805 0.81848 1.23612 1.07482 1.10070 0.39739 0.19340 0.35471 1.13244 0.85925 0.97495 0.81796 1.10512 1.16747 1.14473 0.28755 0.31540 0.37651 1.15925 0.83110 0.82938 0.73945 0.98117 0.96680 1.13802 0.18707 0.15535 0.38396 1.15920 0.83110 0.83130 0.71408 1.02031 0.98967 1.10116 0.23499 0.15123 0.40216 1.17429 0.81406 0.72773 0.68425 0.86776 0.81404 0.94658 0.01882 0.02908 0.23871 1.17438 0.81402 0.76900 0.30567 0.80548 0.88869 0.85869 -0.15925 0.21285 -0.05986 1.17452 0.81408 0.79201 0.22796 0.82977 0.87948 0.78945 0.10173 0.08396 0.13377 1.17446 0.81443 0.79365 0.12456 0.86000 0.84740 0.80326 0.11602 0.12819 0.16131 1.17430 0.81418 0.74932 0.53023 0.90672 0.81937 0.92753 0.09428 0.23068 0.16046 1.17434 0.81423 0.75686 0.46772 0.90168 0.81976 0.92124 0.04853 0.24951 0.10117 1.17444 0.81414 0.77610 0.44866 0.82918 0.84215 0.88724 0.09722 0.21197 0.09794 0.49542 0.21612 0.49058 0.18490 0.48308 0.16505 0.51543 0.20996 0.51522 0.21864 0.51801 0.21129</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7360 -1.1752 0.3649</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.2129 -78.6997 -64.1330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5984 0.1984 -0.5474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8023 -8.6845 5.8822 10.5984 0.1984 -0.5474</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.6372 -18.5315 8.7546 -11.1084 32.5642 8.8614 -1.3550 -0.5545 -7.9562 8.0624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1712.3230 -573.4050 -263.9420 136.8259 40.5930 -22.0529 -2.9541 -0.1224 -14.0060 -440.2212 -321.4625 -121.9722 6.5068 -3.6652 9.3131</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="-2.155818"
                                 y3="0.008339"
                                 z3="-1.054807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.74622"
                                 y3="2.403971"
                                 z3="0.453442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.376492"
                                 y3="-1.492239"
                                 z3="0.029064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.201104"
                                 y3="-0.931812"
                                 z3="-0.767139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.310938"
                                 y3="0.618301"
                                 z3="0.412235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.275003"
                                 y3="0.219048"
                                 z3="-0.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078165"
                                 y3="-0.080744"
                                 z3="-0.142951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.100485"
                                 y3="1.252459"
                                 z3="0.124561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.40297"
                                 y3="-0.717536"
                                 z3="-0.107105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.558857"
                                 y3="-0.455595"
                                 z3="1.10156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.992837"
                                 y3="-0.608131"
                                 z3="0.977708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.317697"
                                 y3="-0.318204"
                                 z3="-0.33657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.121474"
                                 y3="0.657736"
                                 z3="-1.720686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.980409"
                                 y3="-1.823437"
                                 z3="-1.205829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.073062"
                                 y3="1.041544"
                                 z3="0.942236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.964642"
                                 y3="-0.596601"
                                 z3="2.002442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.689567"
                                 y3="-0.889604"
                                 z3="1.76449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.245076"
                                 y3="-0.287296"
                                 z3="-0.901051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.054096 0.000000 5.833778 4.720051 0.000000 3.497936 3.581088 2.383345 0.000000 4.740904 2.374586 2.395120 2.241764 0.000000 2.463567 2.521863 3.619458 1.478148 2.360877 0.000000 1.414480 3.139725 4.676096 2.511771 3.504699 1.499164 0.000000 3.679980 1.248858 3.566888 2.361418 1.396463 1.566274 2.568172 0.000000 4.712492 3.578106 1.251579 1.387819 1.436191 2.402965 3.539080 2.372976 0.000000 2.285064 3.729686 5.155827 3.366928 4.074768 2.667564 1.385780 3.308184 4.150368 0.000000 2.282927 4.829924 6.499994 4.553943 5.473018 3.771768 2.280347 4.576564 5.504863 1.447379 0.000000 1.404443 4.954774 6.806189 4.580553 5.754936 3.652245 2.260394 4.711683 5.739177 2.276096 1.384528 0.000000 2.459913 2.857705 4.275413 2.145114 3.056903 1.108435 2.115120 2.171887 3.114521 3.468154 4.310764 3.833554 0.000000 3.635124 4.547418 2.715855 1.017915 3.217223 2.216042 2.899036 3.353430 2.110425 3.693631 4.693771 4.636276 2.675643 0.000000 5.691826 2.740314 2.710352 3.212527 1.020230 3.354114 4.435070 2.145726 2.155111 4.870471 6.286320 6.657782 3.993787 4.147469 0.000000 3.336410 3.785484 4.851993 3.531771 3.838512 3.095681 2.209459 3.348166 3.975629 1.088376 2.272397 3.329467 4.076113 3.947322 4.484486 0.000000 3.332735 5.678264 7.300963 5.507230 6.333121 4.805394 3.333467 5.497490 6.375851 2.273271 1.087972 2.208899 5.391172 5.612798 7.080860 2.750942 0.000000 2.115665 5.830146 7.772084 5.485818 6.747306 4.552179 3.262929 5.656655 6.709096 3.354780 2.280521 1.086106 4.542207 5.455117 7.662811 4.391718 2.788633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9101301 0.5973664 0.5270311</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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 18798 LenC2= 3349 LenP2D= 12058.</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= 132 RedAO= T EigKep= 2.09D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18.</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">-604.516726760488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.283932997532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.232793762956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.715038790579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.431105793047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.768534601157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053495810578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.777101295122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008566693965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779576630573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002475335452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779997896219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421265645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.780008224332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010328113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.780010197461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001973129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929054825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081142636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929085228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929252812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929351205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929361398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929362063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929362079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929362081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.779929362088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-604.779929362</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.026140638464e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761965762475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.809009517111e+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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   939524096 MDV=   900920624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920624 LenY=   900902759</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=   8778 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">-1.07642888e+00 -4.62364669e-01 1.43559537e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235296 -0.001043918 0.003744008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023447471 0.072223629 0.014130958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050001304 -0.048274237 0.015585514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004237419 0.017486798 0.018534070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016924778 -0.008258207 -0.013259228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011663970 -0.001185496 -0.016784056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203837 0.006806145 -0.012898744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034781972 -0.067570889 -0.010748864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045729799 0.041548040 -0.020980210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005855375 -0.001469774 0.001856750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003509368 -0.001059981 0.004150295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799374 0.001657209 -0.007635062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686494 -0.002003470 0.015500970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003570632 -0.004758587 -0.002255693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001692019 0.000275104 0.001595050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007529788 -0.000810780 0.006677268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007958837 -0.002671848 0.005643436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014023474 -0.000889740 -0.002856461</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072223629</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021031958</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792673385653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792724890394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051504740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792720324260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004566134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725878151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005553891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725910821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725959106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725960811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725961018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725961038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725961040</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">-604.792725961</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.021616682530e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.746462394978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.734607404242e+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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   939524096 MDV=   900920624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920624 LenY=   900902759</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.847329 -18.773661 -18.761166 -14.064545 -14.051566 -10.055612 -10.041009 -9.993050 -9.980402 -9.969823 -9.927511 -9.926110 -1.034939 -1.001667 -0.977162 -0.913423 -0.845599 -0.749224 -0.734683 -0.666921 -0.613495 -0.591800 -0.560635 -0.526428 -0.501549 -0.486446 -0.474363 -0.458033 -0.421048 -0.407712 -0.404878 -0.388121 -0.382820 -0.376696 -0.369708 -0.362568 -0.339247 -0.267065 -0.262630 -0.256465 -0.246467 -0.230987 -0.221044 -0.071924 -0.057999 -0.004291 -0.000982 0.045424 0.057166 0.068793 0.076334 0.101212 0.105481 0.118278 0.127293 0.132522 0.139540 0.160979 0.189551 0.194214 0.199851 0.218242 0.235802 0.241313 0.267136 0.279763 0.285927 0.294397 0.304934 0.312682 0.323894 0.338123 0.343331 0.344414 0.352805 0.358727 0.388549 0.399372 0.411614 0.421584 0.423187 0.440853 0.474701 0.482636 0.516284 0.538056 0.568822 0.573604 0.598477 0.603617 0.642417 0.656999 0.672638 0.725435 0.745026 0.747106 0.780159 0.784498 0.803543 0.823445 0.831828 0.847488 0.859362 0.873406 0.883827 0.904287 0.952433 0.991232 1.004005 1.095577 1.115045 1.158318 1.197351 1.208871 1.334878 1.367883 1.439363 1.623450 1.660955 1.730395 22.295130 22.370103 22.419217 22.449345 22.562337 22.611559 22.698685 31.409192 31.474057 41.491000 41.517329 41.524989</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.115764 29.117105 29.117664 22.043679 22.045308 15.959473 15.957362 15.957184 15.955900 15.956614 15.955012 15.955725 2.487113 2.250132 2.633516 2.278286 2.085600 1.837773 1.751790 1.847595 1.568028 1.814146 1.645491 1.621145 1.392548 1.428820 1.647603 1.343898 1.732832 1.646288 1.604168 2.317313 1.404390 2.316699 1.545740 1.662370 2.244202 1.637083 2.117427 2.243870 1.936159 2.429133 1.472886 2.227672 1.912512 2.367648 1.516479 1.535486 1.952845 1.429113 1.466584 1.391930 1.738454 1.429315 1.858210 1.532461 1.938298 1.749413 1.948034 1.478138 1.588908 1.837011 1.652859 1.646780 1.353334 1.806820 1.634689 1.494229 1.469418 1.764912 1.652352 1.642604 1.952712 1.802632 1.966778 2.402223 1.911115 1.961402 1.896270 2.080064 1.936549 2.314702 3.360980 2.899460 2.293643 2.095823 2.119077 2.287263 2.730119 2.460005 2.438556 2.754130 2.417454 2.551111 2.623989 2.570128 2.833409 2.728092 2.697446 2.785392 2.821140 2.743913 2.706053 2.889130 2.781882 2.856872 2.885019 2.974083 2.844635 2.875152 2.756212 2.754501 3.020751 2.657383 3.221807 3.090051 3.807542 5.111805 5.158067 5.353038 57.405105 57.399593 57.401959 57.397030 57.405334 57.388778 57.386827 80.073796 80.077742 105.844573 105.846839 105.843190</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.021616682530D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT743.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 01:31:22 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.226756 -0.145307 -0.181374 -0.371544 -0.435197 -0.315326 0.390323 0.173279 0.176714 -0.407068 -0.255040 -0.179023 0.288468 0.324528 0.351873 0.274613 0.266137 0.270700</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="38">-10.05561 -10.04101 -9.99305 -9.98040 -9.96982 -9.92751 -9.92611 -1.03494 -1.00167 -0.97716 -0.91342 -0.84560 -0.74922 -0.73468 -0.66692 -0.61350 -0.59180 -0.56064 -0.52643 -0.50155 -0.48645 -0.47436 -0.45803 -0.42105 -0.40771 -0.40488 -0.38812 -0.38282 -0.37670 -0.36971 -0.36257 -0.33925 -0.26706 -0.26263 -0.25647 -0.24647 -0.23099 -0.22104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07192 -0.05800 -0.00429 -0.00098 0.04542 0.05717 0.06879 0.07633 0.10121 0.10548 0.11828 0.12729 0.13252 0.13954 0.16098 0.18955 0.19421 0.19985 0.21824 0.23580 0.24131 0.26714 0.27976 0.28593 0.29440 0.30493 0.31268 0.32389 0.33812 0.34333 0.34441 0.35280 0.35873 0.38855 0.39937 0.41161 0.42158 0.42319 0.44085 0.47470 0.48264 0.51628 0.53806 0.56882 0.57360 0.59848 0.60362 0.64242 0.65700 0.67264 0.72543 0.74503 0.74711 0.78016 0.78450 0.80354 0.82345 0.83183 0.84749 0.85936 0.87341 0.88383 0.90429 0.95243 0.99123 1.00400 1.09558 1.11504 1.15832 1.19735 1.20887 1.33488 1.36788 1.43936 1.62345 1.66095 1.73039 22.29513 22.37010 22.41922 22.44934 22.56234 22.61156 22.69868 31.40919 31.47406 41.49100 41.51733 41.52499</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-18.84733 -18.77366 -18.76117 -14.06454 -14.05157 -10.05561 -10.04101 -9.99305 -9.98040 -9.96982 -9.92751 -9.92611 -1.03494 -1.00167 -0.97716 -0.91342 -0.84560 -0.74922 -0.73468 -0.66692 -0.61350 -0.59180 -0.56064 -0.52643 -0.50155 -0.48645 -0.47436 -0.45803 -0.42105 -0.40771 -0.40488 -0.38812 -0.38282 -0.37670 -0.36971 -0.36257 -0.33925 -0.26706 -0.26263 -0.25647 -0.24647 -0.23099 -0.22104 -0.07192 -0.05800 -0.00429 -0.00098 0.04542 0.05717 0.06879 0.07633 0.10121 0.10548 0.11828 0.12729 0.13252 0.13954 0.16098 0.18955 0.19421 0.19985 0.21824 0.23580 0.24131 0.26714 0.27976 0.28593 0.29440 0.30493 0.31268 0.32389 0.33812 0.34333 0.34441 0.35280 0.35873 0.38855 0.39937 0.41161 0.42158 0.42319 0.44085 0.47470 0.48264 0.51628 0.53806 0.56882 0.57360 0.59848 0.60362 0.64242 0.65700 0.67264 0.72543 0.74503 0.74711 0.78016 0.78450 0.80354 0.82345 0.83183 0.84749 0.85936 0.87341 0.88383 0.90429 0.95243 0.99123 1.00400 1.09558 1.11504 1.15832 1.19735 1.20887 1.33488 1.36788 1.43936 1.62345 1.66095 1.73039 22.29513 22.37010 22.41922 22.44934 22.56234 22.61156 22.69868 31.40919 31.47406 41.49100 41.51733 41.52499</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6731 -1.3094 -0.2586</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9878</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.1295 -79.2552 -63.1604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.8656 -0.2370 -0.3961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0522 -9.0735 7.0213 10.8656 -0.2370 -0.3961</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.4531 -17.5348 4.4741 -9.5672 36.5613 9.7730 0.0896 -2.9289 -10.9104 7.5106</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1880.9239 -555.6634 -252.7818 170.6547 62.2267 -17.5237 -17.8018 6.3006 -22.5735 -464.9115 -338.2726 -118.4501 -0.5257 1.6014 5.7740</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">-604.792726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.889E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.439E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5257787,-6.7459567,5.220178,8.0782885,-0.176177,-0.2944941</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0516739 -0.5151396 -0.1017335</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="-2.15581776"
                        y3="0.00833928"
                        z3="-1.05480749">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012275 0.000048833 -0.000212536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029992 0.000204611 0.000065965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000089244 -0.000141346 0.000026700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000735 -0.000008541 -0.000003666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037766 -0.000201160 -0.000077691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000091238 0.000004622 -0.000084544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010692 -0.000050310 0.000198910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003010 -0.000195956 -0.000022552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012410 0.000270141 -0.000009250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005118 0.000035298 -0.000059369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058022 0.000049344 -0.000032746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000044070 -0.000078481 0.000107687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025097 0.000037316 0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006308 0.000015986 0.000024927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000044032 0.000028039 0.000009426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032730 -0.000018389 0.000030819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033144 0.000001263 0.000046610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010255 -0.000001271 -0.000018254</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74622011"
                        y3="2.40397132"
                        z3="0.45344205"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37649197"
                        y3="-1.49223873"
                        z3="0.02906397"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.20110364"
                        y3="-0.93181208"
                        z3="-0.76713924"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.3109381"
                        y3="0.61830061"
                        z3="0.41223481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.275003"
                        y3="0.21904791"
                        z3="-0.71440042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0781647"
                        y3="-0.08074421"
                        z3="-0.14295124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.10048524"
                        y3="1.25245925"
                        z3="0.12456056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40296979"
                        y3="-0.71753628"
                        z3="-0.10710455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55885713"
                        y3="-0.45559488"
                        z3="1.10156029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99283692"
                        y3="-0.60813074"
                        z3="0.97770813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31769719"
                        y3="-0.31820408"
                        z3="-0.33656969"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.12147442"
                        y3="0.65773624"
                        z3="-1.72068571"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.98040856"
                        y3="-1.82343715"
                        z3="-1.2058289"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.07306228"
                        y3="1.04154434"
                        z3="0.94223589"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.96464225"
                        y3="-0.59660136"
                        z3="2.00244235"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.68956653"
                        y3="-0.88960364"
                        z3="1.76448952"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.24507564"
                        y3="-0.28729581"
                        z3="-0.90105133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6N2O3)]</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="-2.15582"
                        y3="0.00834"
                        z3="-1.05481"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74622"
                        y3="2.40397"
                        z3="0.45344"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37649"
                        y3="-1.49224"
                        z3="0.02906"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2011"
                        y3="-0.93181"
                        z3="-0.76714"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.31094"
                        y3="0.6183"
                        z3="0.41224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2750"
                        y3="0.21905"
                        z3="-0.7144"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07817"
                        y3="-0.08074"
                        z3="-0.14295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.10048"
                        y3="1.25246"
                        z3="0.12456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40297"
                        y3="-0.71754"
                        z3="-0.10711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55886"
                        y3="-0.4556"
                        z3="1.10156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99284"
                        y3="-0.60813"
                        z3="0.97771"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3177"
                        y3="-0.3182"
                        z3="-0.33657"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.12147"
                        y3="0.65774"
                        z3="-1.72069"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.98041"
                        y3="-1.82344"
                        z3="-1.20583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.07306"
                        y3="1.04154"
                        z3="0.94224"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.96464"
                        y3="-0.5966"
                        z3="2.00244"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.68957"
                        y3="-0.8896"
                        z3="1.76449"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.24508"
                        y3="-0.2873"
                        z3="-0.90105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C7H6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</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/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9502.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=000226067-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">000226067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000244 0.000082 0.147263 0.040389</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.036768e-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">666.0472900305</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="-2.155818"
                                 y3="0.008339"
                                 z3="-1.054807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.74622"
                                 y3="2.403971"
                                 z3="0.453442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.376492"
                                 y3="-1.492239"
                                 z3="0.029064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.201104"
                                 y3="-0.931812"
                                 z3="-0.767139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.310938"
                                 y3="0.618301"
                                 z3="0.412235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.275003"
                                 y3="0.219048"
                                 z3="-0.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078165"
                                 y3="-0.080744"
                                 z3="-0.142951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.100485"
                                 y3="1.252459"
                                 z3="0.124561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.40297"
                                 y3="-0.717536"
                                 z3="-0.107105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.558857"
                                 y3="-0.455595"
                                 z3="1.10156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.992837"
                                 y3="-0.608131"
                                 z3="0.977708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.317697"
                                 y3="-0.318204"
                                 z3="-0.33657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.121474"
                                 y3="0.657736"
                                 z3="-1.720686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.980409"
                                 y3="-1.823437"
                                 z3="-1.205829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.073062"
                                 y3="1.041544"
                                 z3="0.942236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.964642"
                                 y3="-0.596601"
                                 z3="2.002442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.689567"
                                 y3="-0.889604"
                                 z3="1.76449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.245076"
                                 y3="-0.287296"
                                 z3="-0.901051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.054096 0.000000 5.833778 4.720051 0.000000 3.497937 3.581087 2.383344 0.000000 4.740904 2.374586 2.395121 2.241764 0.000000 2.463568 2.521862 3.619458 1.478149 2.360877 0.000000 1.414480 3.139725 4.676096 2.511771 3.504699 1.499164 0.000000 3.679980 1.248858 3.566889 2.361418 1.396463 1.566274 2.568172 0.000000 4.712492 3.578106 1.251580 1.387819 1.436191 2.402965 3.539080 2.372976 0.000000 2.285064 3.729686 5.155827 3.366928 4.074768 2.667564 1.385780 3.308183 4.150368 0.000000 2.282926 4.829923 6.499994 4.553944 5.473018 3.771768 2.280347 4.576564 5.504863 1.447379 0.000000 1.404442 4.954773 6.806189 4.580553 5.754935 3.652244 2.260394 4.711683 5.739177 2.276096 1.384528 0.000000 2.459913 2.857705 4.275413 2.145114 3.056904 1.108436 2.115120 2.171887 3.114521 3.468154 4.310764 3.833554 0.000000 3.635125 4.547417 2.715855 1.017915 3.217223 2.216043 2.899037 3.353430 2.110424 3.693631 4.693771 4.636276 2.675643 0.000000 5.691826 2.740314 2.710352 3.212526 1.020230 3.354113 4.435070 2.145725 2.155111 4.870471 6.286320 6.657782 3.993787 4.147469 0.000000 3.336409 3.785483 4.851993 3.531770 3.838511 3.095680 2.209459 3.348165 3.975629 1.088376 2.272397 3.329467 4.076112 3.947322 4.484485 0.000000 3.332735 5.678265 7.300963 5.507231 6.333122 4.805395 3.333468 5.497490 6.375851 2.273272 1.087973 2.208900 5.391173 5.612799 7.080860 2.750943 0.000000 2.115665 5.830146 7.772085 5.485819 6.747307 4.552179 3.262929 5.656655 6.709096 3.354780 2.280520 1.086106 4.542207 5.455118 7.662811 4.391718 2.788633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6N2O3</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="-2.199376"
                                 y3="-0.149117"
                                 z3="-1.055879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.711533"
                                 y3="2.453717"
                                 z3="0.033871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.30866"
                                 y3="-1.476083"
                                 z3="0.334684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.145839"
                                 y3="-1.0491"
                                 z3="-0.570976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.259662"
                                 y3="0.677087"
                                 z3="0.326342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.230188"
                                 y3="0.099946"
                                 z3="-0.732848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.130788"
                                 y3="-0.083287"
                                 z3="-0.131466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.057853"
                                 y3="1.259433"
                                 z3="-0.081868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.343734"
                                 y3="-0.730367"
                                 z3="0.053121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.626075"
                                 y3="-0.227679"
                                 z3="1.154702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.060266"
                                 y3="-0.388737"
                                 z3="1.044883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.370642"
                                 y3="-0.334103"
                                 z3="-0.303301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.089783"
                                 y3="0.354303"
                                 z3="-1.80253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.920675"
                                 y3="-2.002689"
                                 z3="-0.846875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.020982"
                                 y3="1.181776"
                                 z3="0.780821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.041276"
                                 y3="-0.211176"
                                 z3="2.072471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.766609"
                                 y3="-0.520785"
                                 z3="1.861785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.292616"
                                 y3="-0.396707"
                                 z3="-0.873977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.0865</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9101305 0.5973664 0.5270311</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= 3570 NPrTT= 18798 LenC2= 3349 LenP2D= 12058.</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= 132 RedAO= T EigKep= 2.09D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18.</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">-604.520054570113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.178390184837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.341664385276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.570479447689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392089262852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.785911539770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215432092081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.787145246925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001233707155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792173734565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005028487640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792611585010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437850445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792658719368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047134358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792685384880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026665512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792687608704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002223824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725764984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038156280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725761484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725889639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725902681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725910183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725910719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725910741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.792725910757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-604.792725911</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.021616792975e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.746462436648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.734607414093e+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=39779941.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72658 IEndB=       72658 NGot=   939524096 MDV=   900920408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920408 LenY=   900902543</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=   8778 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523780 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=39712815.</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= 8778 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 2.10D+02 9.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 6.89D+01 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 3.50D-01 7.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 3.02D-04 2.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 1.08D-07 3.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 7.88D-12 3.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 1.42D-15 8.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 273 with 57 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 91.40 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">126.073 -5.575 76.129 6.368 -0.265 72.007</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">218.504 -27.614 146.254 21.337 -3.992 147.807</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">PT546.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 01:33:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.84733 -18.77366 -18.76116 -14.06454 -14.05157 -10.05561 -10.04100 -9.99305 -9.98041 -9.96982 -9.92752 -9.92612 -1.03494 -1.00166 -0.97716 -0.91342 -0.84560 -0.74923 -0.73468 -0.66692 -0.61349 -0.59180 -0.56064 -0.52643 -0.50155 -0.48645 -0.47436 -0.45803 -0.42105 -0.40771 -0.40488 -0.38812 -0.38282 -0.37670 -0.36971 -0.36257 -0.33925 -0.26707 -0.26263 -0.25646 -0.24647 -0.23098 -0.22104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07192 -0.05800 -0.00429 -0.00099 0.04543 0.05717 0.06880 0.07634 0.10122 0.10548 0.11828 0.12730 0.13252 0.13954 0.16099 0.18957 0.19422 0.19986 0.21826 0.23580 0.24132 0.26709 0.27977 0.28592 0.29439 0.30496 0.31267 0.32389 0.33813 0.34332 0.34442 0.35281 0.35873 0.38858 0.39937 0.41158 0.42159 0.42319 0.44086 0.47471 0.48264 0.51630 0.53804 0.56883 0.57360 0.59848 0.60362 0.64244 0.65701 0.67263 0.72546 0.74502 0.74709 0.78015 0.78449 0.80355 0.82345 0.83186 0.84751 0.85935 0.87341 0.88382 0.90426 0.95244 0.99123 1.00403 1.09558 1.11502 1.15835 1.19737 1.20888 1.33486 1.36789 1.43937 1.62348 1.66097 1.73039 22.29513 22.37010 22.41922 22.44935 22.56234 22.61156 22.69868 31.40919 31.47405 41.49100 41.51733 41.52499</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.239468 -0.186325 -0.226952 -0.394578 -0.405096 -0.264141 0.397750 0.163050 0.195188 -0.393809 -0.245397 -0.167715 0.287055 0.337911 0.356520 0.264181 0.257770 0.264055</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.239468 -0.186325 -0.226952 -0.056667 -0.048576 0.022914 0.397750 0.163050 0.195188 -0.129628 0.012373 0.096341</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.05561645e+00 -5.16789462e-01 -1.97385421e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26073208e+02 -5.57480809e+00 7.61292823e+01 6.36761123e+00 -2.65157747e-01 7.20065655e+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">-16.2221 -6.9241 0.0011 0.0012 0.0014 4.5266 6.4045 61.7699 99.2402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">-16.0057 61.7660 99.2364 154.0210 218.6077 275.7126 326.3555 393.5588 475.4087 525.8547 579.4259 592.0268 601.8722 652.7833 670.7727 702.1100 720.0773 735.6023 782.6485 826.8466 865.0292 884.1860 887.6222 922.0602 959.6715 1007.8133 1046.9207 1058.5447 1134.3716 1151.8203 1172.8662 1216.9730 1229.2121 1307.7423 1314.1177 1330.3672 1364.6685 1378.8579 1477.9435 1584.7166 1692.9885 1728.2346 2998.1621 3221.0156 3235.7299 3271.2117 3590.5960 3612.7082</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">4.8090 6.9699 5.6923 8.3668 6.2775 8.5691 7.0300 9.1694 1.3522 2.6068 4.3236 3.1394 10.3636 1.5076 3.4935 5.2690 7.2618 1.2820 5.6438 1.3184 6.2089 2.1611 2.2780 3.6875 3.3655 1.7415 2.6891 2.6560 1.5494 2.3975 2.7257 2.3017 1.5496 1.9332 1.8029 3.0414 1.7635 2.2109 5.3332 6.4939 8.5456 9.8661 1.0827 1.0931 1.0989 1.1081 1.0803 1.0806</array>
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               <property>
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                        z3="-0.142951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.100485"
                        y3="1.252459"
                        z3="0.124561"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40297"
                        y3="-0.717536"
                        z3="-0.107105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.558857"
                        y3="-0.455595"
                        z3="1.10156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.992837"
                        y3="-0.608131"
                        z3="0.977708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.317697"
                        y3="-0.318204"
                        z3="-0.33657"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.121474"
                        y3="0.657736"
                        z3="-1.720686"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.980409"
                        y3="-1.823437"
                        z3="-1.205829"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.073062"
                        y3="1.041544"
                        z3="0.942236"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.964642"
                        y3="-0.596601"
                        z3="2.002442"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.689567"
                        y3="-0.889604"
                        z3="1.76449"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.245076"
                        y3="-0.287296"
                        z3="-0.901051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.0865</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6N2O3/c10-6-5(8-7(11)9-6)4-2-1-3-12-4/h1-3,5,8-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,7,6,8,9,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:18OO1O1NNCC3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s2s5s6;s3s4s5;s7;s10;s1s11;s6;s4;s5;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
