<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.47288"
                        y3="-1.54333"
                        z3="0.04408"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.77876"
                        y3="0.59215"
                        z3="0.04083"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.53304"
                        y3="-1.34851"
                        z3="-0.03885"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.05358"
                        y3="-0.39254"
                        z3="0.03028"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.52249"
                        y3="-0.11201"
                        z3="-0.08538"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.01307"
                        y3="1.06472"
                        z3="-0.01935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.61505"
                        y3="-0.21172"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40689"
                        y3="1.11288"
                        z3="-0.04811"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77542"
                        y3="2.31987"
                        z3="-0.0094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.14986"
                        y3="-0.09378"
                        z3="-0.05745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19823"
                        y3="-1.38221"
                        z3="-0.01128"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.91794"
                        y3="2.07071"
                        z3="-0.06327"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.47471"
                        y3="2.36468"
                        z3="-0.86673"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.16463"
                        y3="3.23001"
                        z3="-0.02741"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.43743"
                        y3="2.37414"
                        z3="0.87649"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.27838"
                        y3="-2.38111"
                        z3="0.00322"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.02398"
                        y3="-0.98927"
                        z3="-0.09155"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.05954"
                        y3="0.7358"
                        z3="-0.10041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <formula concise="C6H7N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</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/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/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-15513.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=000243165.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">000243165</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 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 2 2 2 0 0 0 0 0 0 1 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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 4 10 11 7 10 17 18 7 8 9 11 10 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.2249 1.223 1.3983 1.3355 1.4502 1.373 1.0105 1.0037 1.4227 1.3949 1.4823 1.4253 1.4171 1.0857 1.1073 1.0962 1.1073 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">10 1 1 2 10 10 17 7 7 8 4 4 6 6 6 10 6 6 6 13 13 14 3 3 5 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">11 2 7 7 17 18 18 8 9 9 6 11 11 10 12 12 13 14 15 14 15 15 5 8 8 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">117.6337 123.6 117.1906 119.2094 120.5165 121.6007 117.8828 118.189 121.6516 120.1594 123.3731 117.6307 118.9962 119.644 120.0702 120.2857 111.4084 113.9863 111.4019 107.7921 103.8813 107.7927 115.4268 122.1897 122.3835 123.3475 116.9623 119.6902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">11 11 10 10 1 1 2 2 17 17 18 18 8 8 9 9 7 7 9 9 7 7 7 8 8 8 4 4 6 6 6 6 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">10 10 11 11 7 7 7 7 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">5 8 7 16 6 11 6 11 3 8 3 8 4 11 4 11 10 12 10 12 13 14 15 13 14 15 3 16 3 16 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-179.9927 0.0099 -0.0048 -179.9995 -179.9783 0.0221 0.0213 -179.9784 -0.0081 179.9893 -179.9998 -0.0023 -179.9918 0.0078 0.0091 -179.9913 -0.0031 179.9997 179.9961 -0.0012 57.6865 179.9408 -57.8091 -122.3126 -0.0583 122.1918 179.9957 -0.0097 -0.004 179.9906 -0.006 179.9968 179.9913 -0.006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">90</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= 3240 NPrTT= 16905 LenC2= 3080 LenP2D= 11175.</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= 124 RedAO= T EigKep= 1.04D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 90</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">0.01000 0.01028 0.01532 0.01567 0.01786 0.01863 0.01942 0.02009 0.02028 0.02049 0.02049 0.02137 0.07320 0.07350 0.09783 0.14894 0.15615 0.16000 0.16004 0.16010 0.16047 0.16226 0.19409 0.23001 0.23321 0.24465 0.25000 0.25113 0.25842 0.28818 0.32894 0.32943 0.33000 0.34124 0.34642 0.35414 0.37829 0.39383 0.42584 0.45067 0.45562 0.45893 0.47483 0.50335 0.55632 0.61168 0.68093 0.93563</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-4.74187121D-06 EMin= 9.99853429D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080755 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">2.45062 2.45161 2.60630 2.55142 2.77286 2.59940 1.92534 1.91979 2.71284 2.66085 2.86078 2.68493 2.69780 2.06922 2.08442 2.08488 2.08441 2.06651 2.04159 2.14352 2.06114 2.07852 2.05585 2.13178 2.09556 2.02056 2.18686 2.07577 2.14953 2.03973 2.09392 2.11134 2.08101 2.09083 1.94340 1.92257 1.94328 1.90605 1.84047 1.90601 2.01180 2.13730 2.13408 2.16166 2.04383 2.07770 3.14146 -0.00002 0.00008 -3.14145 -3.14128 0.00027 0.00227 -3.13936 -0.00008 3.14140 -3.14155 -0.00006 3.14135 -0.00019 -0.00007 3.14157 0.00025 -3.14121 -3.14150 0.00022 1.02388 3.14124 -1.02472 -2.11754 -0.00017 2.11705 -3.14152 0.00002 0.00003 3.14157 -0.00015 3.14155 3.14131 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">0.00020 0.00026 0.00013 -0.00006 -0.00051 -0.00005 -0.00001 0.00022 0.00022 -0.00014 -0.00020 0.00018 -0.00004 0.00006 0.00010 0.00005 0.00010 -0.00005 0.00009 -0.00014 0.00025 -0.00011 -0.00003 0.00004 -0.00001 0.00023 -0.00017 -0.00007 0.00005 0.00024 -0.00030 -0.00001 0.00001 0.00000 0.00003 -0.00009 0.00003 0.00004 -0.00004 0.00004 0.00018 -0.00009 -0.00009 0.00007 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">0.00041 0.00061 0.00023 -0.00013 -0.00279 -0.00009 -0.00005 0.00042 0.00092 -0.00046 -0.00066 0.00063 -0.00008 0.00010 0.00029 0.00010 0.00029 -0.00019 0.00038 -0.00104 0.00108 -0.00004 -0.00003 0.00014 -0.00012 0.00114 -0.00079 -0.00035 0.00052 0.00101 -0.00152 -0.00014 0.00034 -0.00019 0.00018 -0.00038 0.00018 0.00028 -0.00053 0.00029 0.00075 -0.00036 -0.00039 0.00050 -0.00005 -0.00045 -0.00006 -0.00001 0.00001 0.00007 0.00115 0.00111 -0.00082 -0.00085 0.00004 -0.00002 0.00004 -0.00001 -0.00011 -0.00007 0.00003 0.00007 0.00006 0.00010 -0.00006 -0.00003 -0.00043 -0.00022 0.00001 -0.00029 -0.00008 0.00015 0.00007 0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">0.00041 0.00061 0.00023 -0.00013 -0.00279 -0.00009 -0.00005 0.00042 0.00092 -0.00046 -0.00066 0.00063 -0.00008 0.00010 0.00029 0.00010 0.00029 -0.00019 0.00038 -0.00104 0.00108 -0.00004 -0.00003 0.00014 -0.00012 0.00114 -0.00079 -0.00035 0.00052 0.00101 -0.00152 -0.00014 0.00034 -0.00019 0.00018 -0.00039 0.00018 0.00028 -0.00053 0.00029 0.00075 -0.00036 -0.00039 0.00050 -0.00005 -0.00045 -0.00006 -0.00001 0.00001 0.00007 0.00115 0.00111 -0.00082 -0.00085 0.00004 -0.00002 0.00004 -0.00001 -0.00011 -0.00007 0.00003 0.00007 0.00006 0.00010 -0.00006 -0.00003 -0.00043 -0.00022 0.00001 -0.00029 -0.00008 0.00015 0.00007 0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">2.45102 2.45222 2.60653 2.55130 2.77007 2.59932 1.92529 1.92021 2.71376 2.66039 2.86012 2.68555 2.69772 2.06932 2.08471 2.08497 2.08470 2.06633 2.04197 2.14248 2.06223 2.07848 2.05583 2.13192 2.09544 2.02170 2.18607 2.07542 2.15005 2.04073 2.09240 2.11120 2.08135 2.09064 1.94358 1.92219 1.94345 1.90633 1.83994 1.90630 2.01256 2.13694 2.13369 2.16216 2.04378 2.07724 3.14140 -0.00003 0.00009 -3.14139 -3.14013 0.00138 0.00146 -3.14022 -0.00005 3.14139 -3.14151 -0.00007 3.14125 -0.00026 -0.00004 -3.14154 0.00032 -3.14111 -3.14157 0.00020 1.02345 3.14103 -1.02471 -2.11783 -0.00025 2.11720 -3.14145 0.00002 0.00006 3.14154 -0.00018 3.14158 3.14124 -0.00018</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">0.000515 0.000115 0.003022 0.000808</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.370936e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 4 10 11 7 10 17 18 7 8 9 11 10 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.2968 1.2973 1.3792 1.3502 1.4673 1.3755 1.0188 1.0159 1.4356 1.4081 1.5139 1.4208 1.4276 1.095 1.103 1.1033 1.103 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">10 1 1 2 10 10 17 7 7 8 4 4 6 6 6 10 6 6 6 13 13 14 3 3 5 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">11 2 7 7 17 18 18 8 9 9 6 11 11 10 12 12 13 14 15 14 15 15 5 8 8 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">116.9746 122.8147 118.0948 119.0904 117.7917 122.1418 120.0665 115.7694 125.2976 118.933 123.1593 116.8677 119.973 120.9708 119.2334 119.7958 111.3487 110.1553 111.3417 109.2088 105.4514 109.2061 115.2678 122.4584 122.2738 123.8538 117.103 119.0432</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">11 11 10 10 1 1 2 2 17 17 18 18 8 8 9 9 7 7 9 9 7 7 7 8 8 8 4 4 6 6 6 6 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">10 10 11 11 7 7 7 7 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">5 8 7 16 6 11 6 11 3 8 3 8 4 11 4 11 10 12 10 12 13 14 15 13 14 15 3 16 3 16 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">179.9926 -0.0014 0.0049 -179.9921 -179.9819 0.0156 0.1303 -179.8722 -0.0049 179.9892 -179.9973 -0.0032 179.9863 -0.0111 -0.0037 -180.0011 0.0144 -179.978 -179.9949 0.0128 58.6639 179.9799 -58.7121 -121.3259 -0.0099 121.2981 -179.996 0.0009 0.0016 179.9985 -0.0087 179.9977 179.9837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.472878"
                                 y3="-1.543333"
                                 z3="0.04408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.778761"
                                 y3="0.592154"
                                 z3="0.040829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.533037"
                                 y3="-1.348511"
                                 z3="-0.038848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.05358"
                                 y3="-0.392536"
                                 z3="0.030277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.522488"
                                 y3="-0.112008"
                                 z3="-0.085384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.013071"
                                 y3="1.064718"
                                 z3="-0.019348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.615045"
                                 y3="-0.211718"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.406886"
                                 y3="1.112882"
                                 z3="-0.048107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.775422"
                                 y3="2.319874"
                                 z3="-0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.149861"
                                 y3="-0.093777"
                                 z3="-0.057447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.198227"
                                 y3="-1.382213"
                                 z3="-0.011283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.917942"
                                 y3="2.070714"
                                 z3="-0.063267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.474706"
                                 y3="2.364684"
                                 z3="-0.866728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.164626"
                                 y3="3.230014"
                                 z3="-0.027405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.437434"
                                 y3="2.374143"
                                 z3="0.876493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.278381"
                                 y3="-2.381114"
                                 z3="0.003219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.023985"
                                 y3="-0.989271"
                                 z3="-0.091547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.059536"
                                 y3="0.735799"
                                 z3="-0.10041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.857016"
                                 y3="0.572661"
                                 z3="0.043922">
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                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.561527"
                                 y3="-1.350754"
                                 z3="-0.039101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.063271"
                                 y3="-0.45343"
                                 z3="0.030262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.526444"
                                 y3="-0.105425"
                                 z3="-0.085516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.017339"
                                 y3="1.073016"
                                 z3="-0.018798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6129"
                                 y3="-0.233061"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.39009"
                                 y3="1.103677"
                                 z3="-0.04784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.778374"
                                 y3="2.381646"
                                 z3="-0.009689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.151189"
                                 y3="-0.1041"
                                 z3="-0.057343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.212216"
                                 y3="-1.389666"
                                 z3="-0.011415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.9037"
                                 y3="2.070608"
                                 z3="-0.063408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.459839"
                                 y3="2.455879"
                                 z3="-0.873843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.074415"
                                 y3="3.230933"
                                 z3="-0.028544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.423401"
                                 y3="2.464705"
                                 z3="0.881209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.257538"
                                 y3="-2.377078"
                                 z3="0.002954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.00061"
                                 y3="-1.007191"
                                 z3="-0.090854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.067553"
                                 y3="0.754249"
                                 z3="-0.100892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.277775 0.000000 4.070456 4.819745 0.000000 1.296810 1.297336 3.734857 0.000000 6.224340 6.420680 2.326779 5.601734 0.000000 3.701489 2.884105 2.892731 2.553093 3.735180 0.000000 2.372133 2.384785 2.445175 1.467334 4.142189 1.435574 0.000000 4.778106 4.281157 2.460427 3.788981 2.455068 1.408062 2.408547 0.000000 4.406329 2.756095 4.405317 3.112911 4.972196 1.513860 2.619955 2.517319 0.000000 4.906038 5.054738 1.379196 4.229819 1.375545 2.467711 2.767684 1.427616 3.842335 0.000000 2.722947 3.643347 1.350156 2.460917 3.555120 2.473369 1.420802 2.757803 3.899240 2.326888 0.000000 5.779177 4.991972 3.438516 4.702808 2.714573 2.165079 3.412353 1.094985 2.700583 2.188753 3.851924 0.000000 4.357651 2.518116 4.931115 3.105739 5.660809 2.173527 2.951408 3.260801 1.103027 4.501075 4.281094 3.481183 0.000000 5.472148 3.848966 4.865005 4.187307 4.909248 2.158694 3.505712 2.582705 1.103269 4.009562 4.629513 2.293580 1.798510 0.000000 4.358326 2.517167 4.930972 3.106293 5.660485 2.173435 2.951589 3.260561 1.103022 4.500814 4.281144 3.480979 1.755452 1.798477 0.000000 2.345083 3.931911 2.089044 2.638529 4.414380 3.458514 2.173270 3.851352 4.787158 3.312405 1.093552 4.945428 5.056854 5.611088 5.057017 0.000000 6.531409 7.038546 2.463704 6.090317 1.018844 4.525081 4.678884 3.357444 5.859137 2.058411 3.808481 3.724329 6.513249 5.879745 6.512976 4.474060 0.000000 6.999692 6.928463 3.273381 6.250015 1.015911 4.098132 4.784511 2.700689 5.112704 2.100265 4.412256 2.533074 5.834814 4.826499 5.834445 5.340637 1.762740 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1509642 0.8005780 0.5855282</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= 122 122 122 122 122 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="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= 3240 NPrTT= 16905 LenC2= 3078 LenP2D= 11120.</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= 124 RedAO= T EigKep= 1.04D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 122 122 122 122 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">-546.486007140129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.593095635058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107088494929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.747951315217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154855680159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.754206014464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006254699247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.769266816802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015060802338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.776459111620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007192294818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.778912145102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002453033481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779107888609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195743507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779114472497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006583889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779097941214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016531284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779097765129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098115280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098121335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098137785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098140753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098140989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098141018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.779098141017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-546.779098141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.450148419386e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.471973266045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.832689938043e+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=31083170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66202 IEndB=       66202 NGot=   939524096 MDV=   909422770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422770 LenY=   909406953</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=   7750 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">-2.50641434e+00 1.26905935e+00 -5.76175678e-02</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 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032714027 -0.091537413 0.001084786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059088893 0.078885471 0.000874402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020189226 0.008814255 -0.000453811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067391313 0.003676844 -0.001411560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003510427 -0.001542216 0.000073648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007041925 -0.001159229 0.000165632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022776404 -0.007665829 -0.000431445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004646261 -0.004956330 -0.000075635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015798673 0.018669580 0.000224505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290469 -0.017149168 0.000140347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014314578 -0.003896285 0.000310111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002176501 0.005516863 -0.000086647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001635619 0.000290016 0.001471390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007384146 0.001108627 -0.000157191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001565629 0.000284971 -0.001531994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002942527 0.007896959 -0.000093196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001003526 -0.008500435 0.000058251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054894 0.011263318 -0.000161594</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091537413</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022116297</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795417136676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795417279296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430259548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012980252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795428036183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002223365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430444463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002408280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430473156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430521281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430521609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430521697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430521716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795430521719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-546.795430522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.443808229020e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.453714191040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.746128925664e+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=31082118.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66202 IEndB=       66202 NGot=   939524096 MDV=   909422770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422770 LenY=   909406953</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=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-18.786692 -18.785456 -14.201424 -14.044445 -14.018116 -10.010215 -9.969132 -9.964510 -9.961988 -9.934323 -9.907208 -1.095458 -0.938341 -0.914689 -0.848411 -0.782301 -0.733788 -0.669378 -0.641477 -0.587366 -0.560242 -0.517515 -0.494176 -0.478652 -0.459448 -0.452711 -0.424005 -0.419280 -0.398757 -0.392469 -0.374905 -0.363526 -0.349801 -0.307594 -0.269296 -0.255300 -0.251168 -0.229799 -0.224211 -0.218840 -0.125246 -0.075545 -0.040078 0.035955 0.067086 0.071606 0.084379 0.093888 0.111326 0.133116 0.145259 0.154461 0.156434 0.165500 0.176875 0.192386 0.210205 0.231971 0.241596 0.246791 0.260964 0.268056 0.287868 0.308307 0.314892 0.320326 0.338572 0.345377 0.358564 0.362485 0.379879 0.401342 0.403258 0.409589 0.424927 0.433172 0.486372 0.507172 0.536612 0.547338 0.554668 0.556795 0.582891 0.602242 0.628966 0.647687 0.659105 0.686615 0.687153 0.718887 0.750163 0.777584 0.825461 0.841463 0.880114 0.888597 0.898015 0.912155 0.965180 0.982924 1.001141 1.046431 1.084148 1.109182 1.151820 1.217997 1.291216 1.315503 1.360689 1.395106 1.490360 1.578743 1.748512 22.275242 22.485390 22.574469 22.617924 22.631957 22.714076 31.357347 31.441256 31.528208 41.465583 41.562408</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">29.116860 29.116977 22.047098 22.045824 22.045936 15.957293 15.953627 15.956535 15.954146 15.953732 15.955535 2.482045 2.809102 1.853434 1.921527 1.802072 1.823327 1.640658 1.861837 1.514908 1.984164 1.354061 1.571656 2.372632 1.640009 1.612292 2.406531 1.305799 1.141481 1.507432 1.070691 1.461458 1.298416 1.377171 1.319528 2.455820 2.236386 2.124559 2.486048 1.651804 2.487995 1.614994 1.925054 1.432084 2.361174 2.012654 1.521030 1.468940 1.673838 1.666535 1.570571 1.800851 1.277882 0.904531 2.378852 2.419331 1.540114 1.421086 1.087668 1.830196 1.352712 1.130448 1.828283 1.825345 1.429512 2.172187 2.192723 2.157621 2.382220 1.434403 2.125981 1.501963 2.281316 2.625217 1.729471 2.341766 2.357636 1.889849 2.603457 2.441055 2.065715 3.206756 2.698572 2.269279 2.091956 2.081821 2.552896 2.350703 2.620345 2.328629 2.294843 2.596313 2.494841 2.616193 2.658267 2.984182 2.989404 2.714211 2.827618 2.885497 2.821558 2.742894 2.535487 2.568647 2.783057 2.971124 2.860532 2.876713 3.384104 3.865638 3.949419 4.871802 5.340629 57.411268 57.409163 57.406332 57.391431 57.396190 57.385465 80.066785 80.070281 80.070509 105.851399 105.839050</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.443808229020D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT547.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T08:14:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N N N C C C C C C H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <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="124">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</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="124">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   N  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  H  1S|2S|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="124">1.13276 0.85884 0.98898 0.93542 1.31478 0.91876 1.05454 0.42813 0.21380 0.38060 1.13275 0.85885 0.98838 0.93460 1.18854 1.05280 1.04969 0.36188 0.26799 0.38561 1.15973 0.83035 0.88685 0.74240 0.99585 1.06433 0.87438 0.02193 0.16552 0.30141 1.15966 0.83047 0.89261 0.65514 0.99788 0.94380 0.96678 0.17375 0.03774 0.31672 1.15906 0.83133 0.82034 0.74722 0.95836 1.00117 1.19194 0.18020 0.20047 0.52878 1.17448 0.81397 0.76809 0.35782 0.92563 0.91243 0.71326 -0.11071 -0.17462 0.18229 1.17428 0.81397 0.75181 0.42680 0.77553 0.93833 0.88695 -0.04631 -0.15691 0.24103 1.17429 0.81411 0.74457 0.53606 0.91058 0.91184 0.82475 0.09756 0.17818 0.26920 1.17419 0.81430 0.72664 0.72079 0.93527 0.85912 0.94106 0.18394 0.15887 0.24338 1.17446 0.81414 0.78220 0.25693 0.85507 0.91519 0.76412 -0.04127 0.12272 0.18178 1.17442 0.81403 0.76933 0.54524 0.88002 0.97783 0.72356 0.17480 0.16287 0.19624 0.51342 0.25287 0.50315 0.23815 0.51232 0.28130 0.50314 0.23805 0.50722 0.20007 0.48501 0.17446 0.49252 0.18392</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N N N C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.226608 -0.221089 -0.042764 0.025431 -0.618866 0.437360 0.194507 -0.461139 -0.757560 0.174660 -0.418336 0.233709 0.258699 0.206385 0.258810 0.292710 0.340531 0.323562</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">-2.66922113e+00 1.33393970e+00 -6.21442395e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.7845 3.3905 -0.1580</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5862</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.7041 -62.4599 -64.8554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1641 0.1802 -0.0873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9690 0.2132 -2.1822 -1.1641 0.1802 -0.0873</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-124.7546 8.7022 3.4568 -7.5605 14.7119 -2.3011 11.7105 -3.2161 0.6361 0.4664</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1293.9365 -661.6907 -70.3601 5.8225 -7.8571 -6.2713 1.0818 -16.1704 1.7514 -368.8029 -277.2623 -127.4378 0.2413 -4.7855 1.8692</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.943E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.39E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4639135,0.1585337,-1.6224472,-0.8655132,0.1339506,-0.0649339</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C6H7N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6692211 1.3339397 -0.0621442</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="2.49503568"
                        y3="-1.67616777"
                        z3="0.04467988">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000219694 -0.000134858 -0.000082214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000165794 0.000195664 -0.000080727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000238445 -0.000054147 0.000009318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000905237 -0.000046705 0.000234433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000183425 -0.000039646 -0.000000346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000445875 0.000172546 -0.000011795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.001167518 -0.000099935 -0.000038221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000147792 0.000041103 0.000006362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134700 -0.000215755 -0.000004069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000211131 -0.000037882 -0.000003597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000373519 -0.000069198 -0.000018289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032260 0.000047337 -0.000003625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000094821 0.000005654 -0.000055995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000080651 -0.000001896 -0.000005824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000086283 0.000004795 0.000061368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010246 0.000064970 0.000002961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008998 0.000000653 -0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000139643 0.000167301 -0.000007666</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.85701645"
                        y3="0.57266072"
                        z3="0.04392229"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.56152693"
                        y3="-1.35075419"
                        z3="-0.03910061"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.06327058"
                        y3="-0.4534303"
                        z3="0.03026192"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.52644428"
                        y3="-0.1054252"
                        z3="-0.0855162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01733861"
                        y3="1.07301603"
                        z3="-0.01879792"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.61290028"
                        y3="-0.23306065"
                        z3="-0.00028241"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3900896"
                        y3="1.10367716"
                        z3="-0.04784006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77837388"
                        y3="2.3816464"
                        z3="-0.00968887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.15118858"
                        y3="-0.10409968"
                        z3="-0.0573426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.21221603"
                        y3="-1.38966649"
                        z3="-0.01141524"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.90369997"
                        y3="2.07060797"
                        z3="-0.06340751"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.45983863"
                        y3="2.45587852"
                        z3="-0.87384336"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.07441484"
                        y3="3.23093314"
                        z3="-0.02854448"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.42340085"
                        y3="2.4647046"
                        z3="0.88120863"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.25753795"
                        y3="-2.37707783"
                        z3="0.00295434"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.00060963"
                        y3="-1.00719084"
                        z3="-0.09085352"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.06755273"
                        y3="0.75424941"
                        z3="-0.10089228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H7N3O2)]</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="2.49504"
                        y3="-1.67617"
                        z3="0.04468"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.85702"
                        y3="0.57266"
                        z3="0.04392"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.56153"
                        y3="-1.35075"
                        z3="-0.0391"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.06327"
                        y3="-0.45343"
                        z3="0.03026"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.52644"
                        y3="-0.10543"
                        z3="-0.08552"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01734"
                        y3="1.07302"
                        z3="-0.0188"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6129"
                        y3="-0.23306"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39009"
                        y3="1.10368"
                        z3="-0.04784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77837"
                        y3="2.38165"
                        z3="-0.00969"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.15119"
                        y3="-0.1041"
                        z3="-0.05734"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.21222"
                        y3="-1.38967"
                        z3="-0.01142"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.9037"
                        y3="2.07061"
                        z3="-0.06341"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.45984"
                        y3="2.45588"
                        z3="-0.87384"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.07442"
                        y3="3.23093"
                        z3="-0.02854"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4234"
                        y3="2.46471"
                        z3="0.88121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.25754"
                        y3="-2.37708"
                        z3="0.00295"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.00061"
                        y3="-1.00719"
                        z3="-0.09085"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.06755"
                        y3="0.75425"
                        z3="-0.10089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <formula concise="C6H7N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</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/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/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-22912.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=000243165-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">000243165</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 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 2 2 2 0 0 0 0 0 0 1 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">0.001161 0.000238 0.005477 0.001209</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.494950e-06</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">587.9250515736</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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="2.495036"
                                 y3="-1.676168"
                                 z3="0.04468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.857016"
                                 y3="0.572661"
                                 z3="0.043922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.561527"
                                 y3="-1.350754"
                                 z3="-0.039101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.063271"
                                 y3="-0.45343"
                                 z3="0.030262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.526444"
                                 y3="-0.105425"
                                 z3="-0.085516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.017339"
                                 y3="1.073016"
                                 z3="-0.018798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6129"
                                 y3="-0.233061"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.39009"
                                 y3="1.103677"
                                 z3="-0.04784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.778374"
                                 y3="2.381646"
                                 z3="-0.009689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.151189"
                                 y3="-0.1041"
                                 z3="-0.057343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.212216"
                                 y3="-1.389666"
                                 z3="-0.011415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.9037"
                                 y3="2.070608"
                                 z3="-0.063408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.459839"
                                 y3="2.455879"
                                 z3="-0.873843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.074415"
                                 y3="3.230933"
                                 z3="-0.028544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.423401"
                                 y3="2.464705"
                                 z3="0.881209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.257538"
                                 y3="-2.377078"
                                 z3="0.002954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.00061"
                                 y3="-1.007191"
                                 z3="-0.090854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.067553"
                                 y3="0.754249"
                                 z3="-0.100892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.277776 0.000000 4.070457 4.819745 0.000000 1.296810 1.297336 3.734858 0.000000 6.224340 6.420679 2.326778 5.601734 0.000000 3.701490 2.884104 2.892731 2.553093 3.735180 0.000000 2.372133 2.384785 2.445174 1.467335 4.142188 1.435574 0.000000 4.778107 4.281157 2.460426 3.788982 2.455067 1.408062 2.408547 0.000000 4.406329 2.756094 4.405316 3.112911 4.972196 1.513859 2.619955 2.517319 0.000000 4.906038 5.054738 1.379196 4.229820 1.375544 2.467712 2.767684 1.427616 3.842336 0.000000 2.722948 3.643347 1.350156 2.460918 3.555119 2.473369 1.420801 2.757802 3.899239 2.326888 0.000000 5.779177 4.991972 3.438516 4.702808 2.714573 2.165080 3.412353 1.094985 2.700584 2.188754 3.851924 0.000000 4.357652 2.518116 4.931116 3.105739 5.660809 2.173527 2.951409 3.260802 1.103026 4.501076 4.281094 3.481183 0.000000 5.472148 3.848965 4.865005 4.187307 4.909248 2.158694 3.505712 2.582705 1.103269 4.009562 4.629512 2.293580 1.798510 0.000000 4.358327 2.517167 4.930973 3.106293 5.660485 2.173435 2.951589 3.260561 1.103022 4.500815 4.281144 3.480979 1.755452 1.798477 0.000000 2.345083 3.931911 2.089045 2.638530 4.414380 3.458514 2.173270 3.851352 4.787158 3.312406 1.093553 4.945429 5.056854 5.611088 5.057018 0.000000 6.531410 7.038546 2.463704 6.090318 1.018844 4.525082 4.678884 3.357444 5.859137 2.058411 3.808481 3.724330 6.513250 5.879745 6.512977 4.474060 0.000000 6.999692 6.928463 3.273381 6.250015 1.015911 4.098133 4.784511 2.700689 5.112705 2.100264 4.412256 2.533074 5.834814 4.826499 5.834446 5.340637 1.762740 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H7N3O2</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="-2.498633"
                                 y3="-1.686701"
                                 z3="0.000822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.843089"
                                 y3="0.564878"
                                 z3="-0.00172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.561194"
                                 y3="-1.392731"
                                 z3="-0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.057204"
                                 y3="-0.467333"
                                 z3="0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.536238"
                                 y3="-0.162651"
                                 z3="-0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.001068"
                                 y3="1.043229"
                                 z3="0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.604848"
                                 y3="-0.258208"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.408992"
                                 y3="1.062984"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.749833"
                                 y3="2.357732"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.160746"
                                 y3="-0.150669"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.211338"
                                 y3="-1.421186"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.930289"
                                 y3="2.025918"
                                 z3="0.000609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.412769"
                                 y3="2.441294"
                                 z3="0.878139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.039077"
                                 y3="3.201549"
                                 z3="0.000859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.412399"
                                 y3="2.441735"
                                 z3="-0.877313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.266248"
                                 y3="-2.404939"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.003414"
                                 y3="-1.068074"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.084192"
                                 y3="0.692815"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.0831</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1509644 0.8005779 0.5855282</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= 3240 NPrTT= 16905 LenC2= 3078 LenP2D= 11120.</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= 124 RedAO= T EigKep= 1.04D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 122 122 122 122 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">-546.484608253292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.592307165580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107698912288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.751497285289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159190119709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.463174424292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.288322860997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.756118667160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292944242868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.634907914941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121210752219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.788754341052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153846426111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.792292621411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003538280359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795400453916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003107832505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795425076095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024622178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795426238955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001162861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795428902448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002663493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795428822430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795428784973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795428968823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795429086603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795429087978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795429088054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795429088069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-546.795429088085</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">-546.795429088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.443808261662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.453714210831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.746129040031e+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=31082322.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66406 IEndB=       66406 NGot=   939524096 MDV=   909422566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422566 LenY=   909406749</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=   7750 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= 939523788 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=31074521.</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= 7750 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= 5.89D-15 1.75D-09 XBig12= 7.73D+02 2.47D+01.</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= 5.89D-15 1.75D-09 XBig12= 4.84D+02 7.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 1.38D+00 2.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 1.22D-03 4.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.41D-07 6.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 2.73D-11 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 4.40D-15 1.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 272 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 103.38 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">162.725 -0.111 105.099 0.002 -0.007 42.305</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.517 -8.556 260.201 0.025 -0.083 63.003</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">PT494.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T08:16:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.78669 -18.78546 -14.20142 -14.04444 -14.01812 -10.01021 -9.96913 -9.96451 -9.96199 -9.93432 -9.90721 -1.09546 -0.93834 -0.91469 -0.84841 -0.78230 -0.73379 -0.66938 -0.64148 -0.58737 -0.56024 -0.51751 -0.49418 -0.47865 -0.45945 -0.45271 -0.42400 -0.41928 -0.39876 -0.39247 -0.37490 -0.36353 -0.34980 -0.30759 -0.26930 -0.25530 -0.25117 -0.22980 -0.22421 -0.21884</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.12525 -0.07555 -0.04008 0.03596 0.06709 0.07161 0.08438 0.09389 0.11133 0.13312 0.14526 0.15446 0.15644 0.16550 0.17688 0.19239 0.21021 0.23197 0.24160 0.24679 0.26097 0.26806 0.28787 0.30831 0.31489 0.32033 0.33857 0.34538 0.35856 0.36248 0.37988 0.40134 0.40326 0.40959 0.42493 0.43317 0.48637 0.50717 0.53661 0.54734 0.55467 0.55679 0.58289 0.60224 0.62897 0.64769 0.65910 0.68661 0.68715 0.71889 0.75016 0.77758 0.82546 0.84146 0.88011 0.88860 0.89802 0.91215 0.96518 0.98293 1.00114 1.04643 1.08415 1.10918 1.15182 1.21800 1.29122 1.31551 1.36069 1.39511 1.49036 1.57874 1.74851 22.27524 22.48539 22.57447 22.61792 22.63196 22.71408 31.35735 31.44126 31.52821 41.46558 41.56241</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 N N N C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.226609 -0.221086 -0.042760 0.025433 -0.618870 0.437360 0.194498 -0.461139 -0.757563 0.174653 -0.418328 0.233712 0.258704 0.206386 0.258809 0.292707 0.340531 0.323562</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.226609 -0.221086 -0.042760 0.025433 0.045223 0.437360 0.194498 -0.227427 -0.033664 0.174653 -0.125621</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">2.68018047e+00 1.31323427e+00 9.03147055e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62724884e+02 -1.11407843e-01 1.05099357e+02 2.46154374e-03 -7.19472488e-03 4.23049709e+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">-10.4828 -5.6572 -0.0009 -0.0006 -0.0005 8.0093 16.8813 90.6721 186.7809</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">16.5876 90.6645 186.7797 219.7184 232.2289 278.1882 315.3579 352.4899 398.5870 441.0816 446.7304 509.5636 540.0165 562.0723 588.2515 619.5239 688.5652 751.5865 756.5103 768.1486 859.1476 921.9362 958.5904 999.8599 1041.8364 1047.3138 1079.8014 1187.1090 1212.0655 1264.9052 1313.7310 1355.2733 1359.8695 1403.5389 1435.9197 1450.5414 1461.5148 1480.8824 1535.4357 1599.1664 1626.2667 3000.0955 3090.1898 3101.2012 3141.6580 3171.6489 3544.2197 3700.0083</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">8.5552 5.2269 2.5037 1.1541 6.7165 6.4811 2.8686 8.7472 4.4210 1.3800 2.0088 4.8142 1.2132 5.0950 3.4747 7.8368 7.3867 5.6415 4.0432 10.0039 1.5279 3.8167 1.4201 1.4959 1.5730 1.5120 7.5868 2.4466 6.7240 1.9794 2.0063 5.9763 4.6529 1.2497 2.7111 1.0456 1.5746 2.4728 6.4729 2.4397 1.8621 1.0364 1.0960 1.1015 1.0923 1.0922 1.0454 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0014 0.0253 0.0515 0.0328 0.2134 0.2955 0.1681 0.6403 0.4138 0.1582 0.2362 0.7365 0.2084 0.9484 0.7084 1.7722 2.0634 1.8776 1.3634 3.4779 0.6645 1.9113 0.7688 0.8811 1.0060 0.9771 5.2119 2.0314 5.8201 1.8659 2.0401 6.4675 5.0695 1.4505 3.2935 1.2962 1.9816 3.1950 8.9911 3.6759 2.9016 5.4962 6.1662 6.2415 6.3518 6.4733 7.7373 8.9075</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.2469 0.4393 2.6405 0.1606 0.7134 6.3553 5.4381 0.9239 1.2854 83.7194 96.1360 4.7319 101.7007 1.1697 42.2243 10.2914 0.6913 0.7952 5.6828 9.4815 27.1848 4.9000 9.9650 0.2026 12.0019 6.5120 3.1109 43.0974 499.2770 28.7763 55.0367 85.6730 2.6256 29.7163 11.1034 13.2281 19.0937 82.0685 76.4250 83.9350 565.1748 12.5507 5.3471 22.8386 13.1424 0.3918 162.0010 43.1531</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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                        x3="-1.39009"
                        y3="1.103677"
                        z3="-0.04784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.778374"
                        y3="2.381646"
                        z3="-0.009689"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.151189"
                        y3="-0.1041"
                        z3="-0.057343"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.212216"
                        y3="-1.389666"
                        z3="-0.011415"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.9037"
                        y3="2.070608"
                        z3="-0.063408"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.459839"
                        y3="2.455879"
                        z3="-0.873843"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.074415"
                        y3="3.230933"
                        z3="-0.028544"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.423401"
                        y3="2.464705"
                        z3="0.881209"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.257538"
                        y3="-2.377078"
                        z3="0.002954"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.00061"
                        y3="-1.007191"
                        z3="-0.090854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.067553"
                        y3="0.754249"
                        z3="-0.100892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.0831</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,6,7,10,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s4s6;s6;s6;s3s5s8;s3s7;s8;s9;s9;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
