<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096707</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7855"
                        y3="-1.4770"
                        z3="0.4093"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.1570"
                        y3="0.7230"
                        z3="-0.2223"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.8640"
                        y3="0.2922"
                        z3="-0.0644"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1039"
                        y3="-0.1368"
                        z3="0.0454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3316"
                        y3="-0.3600"
                        z3="0.1029"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9660"
                        y3="-1.1989"
                        z3="-0.2044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6202"
                        y3="1.1394"
                        z3="0.2404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3253"
                        y3="-0.9340"
                        z3="-0.2487"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9951"
                        y3="1.2995"
                        z3="0.1761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6005"
                        y3="0.6524"
                        z3="-0.2343"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6050"
                        y3="-2.2090"
                        z3="-0.3660"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0049"
                        y3="2.0027"
                        z3="0.4669"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.7485"
                        y3="1.5918"
                        z3="-0.5497"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.0398"
                        y3="-1.7276"
                        z3="-0.4414"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4488"
                        y3="2.2734"
                        z3="0.3282"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.9981"
                        y3="1.6395"
                        z3="0.0122"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.9216"
                        y3="0.3654"
                        z3="-1.2386"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.9542"
                        y3="-0.0863"
                        z3="0.4891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</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/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/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-12462.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=000096707.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000096707</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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 2 2 0 0 0 0 0 0 0 1 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 2 2 3 3 4 4 4 6 6 7 7 8 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">5 5 10 13 8 9 5 6 7 8 11 9 12 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.244 1.4 1.4453 1.0143 1.3519 1.3518 1.4539 1.3906 1.3904 1.3856 1.0848 1.3857 1.0841 1.0851 1.0851 1.0923 1.0927 1.0927</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">5 5 10 8 5 5 6 1 1 2 4 4 8 4 4 9 3 3 6 3 3 7 2 2 2 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">10 13 13 9 6 7 7 2 4 4 8 11 11 9 12 12 6 14 14 7 15 15 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">123.5729 120.0085 116.1927 116.3573 120.1305 120.1318 119.7377 122.4587 120.5197 117.0121 117.8996 122.1174 119.9825 117.903 123.3313 118.7414 124.0525 115.1617 120.7857 124.0499 115.148 120.8008 108.5133 108.2972 110.5368 109.7415 110.1006 109.6189</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">10 10 13 13 5 5 5 13 13 13 9 9 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">5 5 5 5 10 10 10 10 10 10 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">1 4 1 4 16 17 18 16 17 18 6 14 7 15 1 2 1 2 8 11 8 11 9 12 9 12 3 14 3 14 3 15 3 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-0.0036 -178.8903 174.3239 -4.5628 -150.2077 90.7206 -29.3797 35.2659 -83.8058 156.0939 -0.0162 -179.9319 0.0133 -179.5717 -25.8912 153.0183 154.0876 -27.0029 179.9765 -0.268 -0.0024 179.7531 -179.9792 -1.7958 -0.0003 178.1831 0.0112 179.9223 -179.7497 0.1614 -0.0055 179.5572 -178.2744 1.2883</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= 2926 NPrTT= 15112 LenC2= 2798 LenP2D= 10201.</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= 116 RedAO= T EigKep= 1.53D-03 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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 15 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">0.00072 0.00200 0.00752 0.01699 0.01989 0.02211 0.02247 0.02270 0.02282 0.02297 0.02318 0.02749 0.04609 0.07502 0.07782 0.14906 0.15734 0.15847 0.15930 0.16018 0.16039 0.16292 0.18124 0.22019 0.22603 0.23117 0.23907 0.24347 0.25643 0.30452 0.34466 0.34735 0.34821 0.35365 0.35388 0.35444 0.35518 0.38471 0.41579 0.43234 0.44465 0.45057 0.45884 0.47086 0.50188 0.52294 0.54347 0.84962</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.22729883D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165981 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000038 0.00000038</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">2.40174 2.61814 2.77353 1.92787 2.58635 2.58109 2.85968 2.67682 2.68023 2.66674 2.06710 2.67141 2.07126 2.07009 2.07094 2.08900 2.08943 2.08131 2.12943 2.08132 2.07010 2.03887 2.05460 2.17167 2.05659 2.13936 2.11554 2.02823 2.07980 2.07916 2.12420 2.07686 2.13219 2.07347 2.15632 2.01867 2.10819 2.15773 2.02011 2.10532 1.93953 1.94242 1.87555 1.90224 1.90399 1.89927 -0.02134 3.13189 3.04587 -0.08408 -2.12442 2.03524 -0.04255 1.09109 -1.03243 -3.11022 -0.00528 3.13407 0.01179 -3.12337 -0.32470 2.80542 2.78899 -0.36407 3.13619 0.00326 0.02062 -3.11232 -3.12831 -0.02633 -0.01464 3.08733 -0.01105 3.13290 3.12166 -0.01758 -0.00178 3.13308 -3.10510 0.02976</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00006 -0.00007 -0.00002 -0.00009 0.00013 -0.00004 -0.00003 -0.00006 0.00008 0.00003 -0.00005 0.00002 0.00002 0.00011 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00008 -0.00001 0.00000 0.00004 0.00014 0.00005 0.00061 0.00053 0.00086 0.00085 0.00085 0.00039 0.00037 0.00037 0.00005 -0.00004 -0.00003 -0.00019 0.00214 0.00222 0.00235 0.00243 0.00008 0.00000 -0.00011 -0.00020 -0.00008 0.00012 0.00012 0.00032 0.00003 0.00012 0.00012 0.00021 -0.00005 0.00011 -0.00025 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">0.00001 0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00003 0.00004 0.00007 -0.00011 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00001 0.00001 -0.00011 -0.00011 0.00031 0.00035 0.00027 0.00043 0.00047 0.00039 0.00000 0.00018 -0.00020 0.00009 0.00007 0.00008 0.00007 0.00007 -0.00012 -0.00009 -0.00012 -0.00009 -0.00006 0.00003 -0.00006 0.00003 0.00015 -0.00003 0.00012 -0.00006 0.00024 -0.00007 0.00014 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00008 -0.00006 -0.00004 -0.00004 0.00013 -0.00008 -0.00003 -0.00002 0.00006 0.00007 0.00002 -0.00009 0.00003 0.00009 -0.00012 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00006 -0.00002 -0.00007 -0.00004 -0.00004 0.00010 0.00015 0.00006 0.00050 0.00042 0.00117 0.00119 0.00112 0.00082 0.00084 0.00076 0.00005 0.00014 -0.00024 -0.00010 0.00222 0.00230 0.00242 0.00250 -0.00004 -0.00009 -0.00023 -0.00028 -0.00014 0.00015 0.00006 0.00035 0.00018 0.00009 0.00024 0.00014 0.00018 0.00004 -0.00011 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">2.40176 2.61818 2.77353 1.92786 2.58636 2.58108 2.85965 2.67683 2.68026 2.66675 2.06710 2.67143 2.07127 2.07009 2.07095 2.08905 2.08943 2.08132 2.12944 2.08140 2.07004 2.03883 2.05455 2.17181 2.05651 2.13933 2.11551 2.02828 2.07987 2.07918 2.12411 2.07690 2.13228 2.07335 2.15631 2.01868 2.10819 2.15776 2.02015 2.10526 1.93959 1.94240 1.87548 1.90220 1.90395 1.89938 -0.02119 3.13195 3.04637 -0.08367 -2.12325 2.03644 -0.04143 1.09191 -1.03159 -3.10946 -0.00523 3.13421 0.01155 -3.12347 -0.32249 2.80772 2.79141 -0.36156 3.13616 0.00316 0.02039 -3.11260 -3.12846 -0.02618 -0.01458 3.08769 -0.01087 3.13298 3.12190 -0.01744 -0.00159 3.13312 -3.10521 0.02951</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">0.000033 0.000009 0.005417 0.001660</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">-3.764542e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 4 4 4 6 6 7 7 8 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">5 5 10 13 8 9 5 6 7 8 11 9 12 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.2709 1.3855 1.4677 1.0202 1.3686 1.3659 1.5133 1.4165 1.4183 1.4112 1.0939 1.4136 1.0961 1.0954 1.0959 1.1055 1.1057 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">5 5 10 8 5 5 6 1 1 2 4 4 8 4 4 9 3 3 6 3 3 7 2 2 2 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">10 13 13 9 6 7 7 2 4 4 8 11 11 9 12 12 6 14 14 7 15 15 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">122.0075 119.2511 118.6078 116.8184 117.7197 124.4278 117.8341 122.5764 121.2113 116.2089 119.1637 119.1268 121.7075 118.9955 122.1655 118.801 123.548 115.6613 120.7906 123.6289 115.7438 120.6262 111.127 111.2923 107.4612 108.9901 109.0908 108.8204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="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">10 10 13 13 5 5 5 13 13 13 9 9 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">5 5 5 5 10 10 10 10 10 10 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">1 4 1 4 16 17 18 16 17 18 6 14 7 15 1 2 1 2 8 11 8 11 9 12 9 12 3 14 3 14 3 15 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">-1.2227 179.4441 174.5156 -4.8176 -121.7204 116.6109 -2.4378 62.5149 -59.1538 -178.2025 -0.3026 179.5689 0.6756 -178.9559 -18.6042 160.7388 159.7976 -20.8595 179.6907 0.1866 1.1815 -178.3226 -179.2391 -1.5089 -0.839 176.8912 -0.633 179.5018 178.8578 -1.0075 -0.1018 179.5124 -177.9092</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.7855"
                                 y3="-1.4770"
                                 z3="0.4093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.1570"
                                 y3="0.7230"
                                 z3="-0.2223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.8640"
                                 y3="0.2922"
                                 z3="-0.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1039"
                                 y3="-0.1368"
                                 z3="0.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3316"
                                 y3="-0.3600"
                                 z3="0.1029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9660"
                                 y3="-1.1989"
                                 z3="-0.2044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6202"
                                 y3="1.1394"
                                 z3="0.2404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3253"
                                 y3="-0.9340"
                                 z3="-0.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9951"
                                 y3="1.2995"
                                 z3="0.1761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.6005"
                                 y3="0.6524"
                                 z3="-0.2343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.6050"
                                 y3="-2.2090"
                                 z3="-0.3660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.0049"
                                 y3="2.0027"
                                 z3="0.4669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.7485"
                                 y3="1.5918"
                                 z3="-0.5497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.0398"
                                 y3="-1.7276"
                                 z3="-0.4414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.4488"
                                 y3="2.2734"
                                 z3="0.3282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.9981"
                                 y3="1.6395"
                                 z3="0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.9216"
                                 y3="0.3654"
                                 z3="-1.2386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.9542"
                                 y3="-0.0863"
                                 z3="0.4891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="116">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="116">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|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="116">1.13247 0.85923 0.97094 0.85228 1.29228 1.06998 1.03280 0.42329 0.25469 0.36699 1.15914 0.83122 0.82379 0.69365 0.96037 0.99775 1.15870 0.11479 0.19794 0.45421 1.15978 0.83031 0.89630 0.72769 1.17213 0.93824 0.81353 0.28035 -0.09834 0.26496 1.17431 0.81389 0.76745 0.36176 0.92802 0.93793 0.77492 -0.08412 -0.19769 0.20022 1.17446 0.81398 0.79252 0.20668 0.91888 0.84352 0.76253 0.09237 0.05708 0.16013 1.17433 0.81398 0.75595 0.53673 0.93091 0.95593 0.75643 -0.00948 0.16833 0.20986 1.17431 0.81400 0.75195 0.52742 0.94194 0.93287 0.77987 0.06411 0.09720 0.23839 1.17439 0.81414 0.77095 0.47634 0.94940 0.90182 0.75422 0.16373 0.12192 0.21637 1.17438 0.81413 0.76919 0.47956 0.92040 0.93051 0.75522 0.15256 0.14345 0.21311 1.17420 0.81444 0.73644 0.67848 0.77002 0.97176 0.97115 0.06852 0.19728 0.22019 0.51192 0.21128 0.51940 0.24836 0.50064 0.19000 0.52101 0.22722 0.52173 0.23016 0.51644 0.26660 0.51591 0.24513 0.50884 0.22168</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1340 3.2882 -1.1711</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0912</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4736 -53.7218 -60.0250</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5074 -2.4370 2.1681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7335 5.0184 -1.2849 10.5074 -2.4370 2.1681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.4883 8.3558 1.6587 -18.4525 6.7752 -3.6346 -1.6185 -2.0524 -3.4263 -2.3540</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1694.0627 -383.2760 -87.5742 57.7464 -3.3264 7.7273 7.9644 2.1367 -4.5861 -317.7149 -290.0747 -87.8616 7.3880 -4.3990 -5.7511</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.838407"
                                 y3="-1.499268"
                                 z3="0.306392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.203612"
                                 y3="0.737251"
                                 z3="-0.237269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.946157"
                                 y3="0.26059"
                                 z3="-0.039783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.106973"
                                 y3="-0.075269"
                                 z3="0.012563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.38224"
                                 y3="-0.34207"
                                 z3="0.045408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.972937"
                                 y3="-1.188203"
                                 z3="-0.121539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.694438"
                                 y3="1.209423"
                                 z3="0.139358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.367638"
                                 y3="-0.974952"
                                 z3="-0.148936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.103031"
                                 y3="1.324863"
                                 z3="0.108618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.666927"
                                 y3="0.624346"
                                 z3="-0.229165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.543248"
                                 y3="-2.191597"
                                 z3="-0.192952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.093907"
                                 y3="2.112678"
                                 z3="0.297002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.783535"
                                 y3="1.622227"
                                 z3="-0.522104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.06136"
                                 y3="-1.815464"
                                 z3="-0.259788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.585386"
                                 y3="2.30343"
                                 z3="0.212195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.117145"
                                 y3="1.331637"
                                 z3="0.491297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.089903"
                                 y3="0.815075"
                                 z3="-1.232779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.917305"
                                 y3="-0.404997"
                                 z3="0.072182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.330442 0.000000 5.109695 5.175550 0.000000 2.428706 2.461992 2.859459 0.000000 1.270947 1.385458 4.370981 1.513280 0.000000 2.860689 3.716346 2.449344 1.416510 2.508121 0.000000 3.712170 2.960319 2.450023 1.418318 2.593945 2.427805 0.000000 4.262985 4.882188 1.368635 2.438466 3.807872 1.411176 2.766623 0.000000 4.852810 4.360286 1.365855 2.440050 3.863907 2.765065 1.413650 2.329270 0.000000 2.853076 1.467687 6.625788 3.845805 2.495826 4.982495 4.415839 6.243410 5.822134 0.000000 2.530009 4.015638 3.436663 2.170580 2.680498 1.093861 3.420559 2.193299 3.858673 5.065217 0.000000 4.096349 2.730538 3.417453 2.206397 2.875430 3.441466 1.096066 3.860333 2.166270 4.078708 4.355313 0.000000 3.230039 1.020185 4.945369 2.596417 2.083645 3.956907 2.597747 4.910889 3.948625 2.151452 4.479678 2.106244 0.000000 4.942495 5.851221 2.090855 3.439602 4.691441 2.184967 3.861551 1.095445 3.303902 7.157057 2.546926 4.954402 5.946389 0.000000 5.834323 5.058600 2.089699 3.441016 4.771640 3.860424 2.185827 3.305392 1.095896 6.488878 4.953760 2.500210 4.482266 4.173081 0.000000 3.638799 2.132068 7.163757 4.477916 3.237255 5.712625 4.825984 6.912500 6.231940 1.105451 5.882230 4.287275 2.560695 7.873964 6.778362 0.000000 3.576935 2.134289 7.157990 4.467365 3.210013 5.557006 4.992813 6.788132 6.357017 1.105679 5.620267 4.639856 2.544776 7.681602 6.990181 1.800005 0.000000 2.360953 2.082603 6.896568 4.038203 2.535987 4.956350 4.886618 6.314606 6.264039 1.101384 4.812356 4.741207 3.002630 7.127510 7.045578 1.797634 1.794795 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4413759 0.7903678 0.6524426</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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 2926 NPrTT= 15112 LenC2= 2792 LenP2D= 10107.</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= 116 RedAO= T EigKep= 1.61D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 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">-455.500399157333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.397925109436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102474047897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.605171961568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207246852131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.627013940047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021841978480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.672189478956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045175538909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676473216398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004283737442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676739210690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265994292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676798023426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058812736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676802697322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004673897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852551384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049854062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852477294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852677539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852678136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852693281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852694225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852694275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852694277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.676852694274</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">-455.676852694</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">4.541658347434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.042557707850e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.427389449112e+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=24055378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60346 IEndB=       60346 NGot=   939524096 MDV=   916435460</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435460 LenY=   916421563</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=   6786 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">8.39584884e-01 1.29367606e+00 -4.60763870e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020474342 -0.033180732 0.008968619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018594548 -0.004467002 0.007520138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012042283 0.003332579 -0.000430803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137030 0.010066797 -0.003005426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023602995 0.021401412 -0.009056160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562000 -0.013149496 -0.001722893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002919118 0.010791919 0.001560604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017222346 -0.007478668 -0.002510051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016298085 0.012953141 0.001891800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926497 -0.001624926 -0.002044712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005773458 -0.003821528 0.000641155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005147047 0.004098468 0.002325606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005428215 0.002184279 -0.002143260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004482886 -0.006104251 -0.001492067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920723 0.007385627 0.001256200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006256705 0.005139056 0.001899179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010671710 -0.003234825 -0.006295169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001356420 -0.004291850 0.002637241</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033180732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009654700</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">-455.686757074871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686875714787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118639917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686875491128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000223660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686875973428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000482300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927773253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051799825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927637745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927925522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927968281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927998425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927998912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927998945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927998955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927998948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-455.686927999</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.535162320059e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.025558076982e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.346534049271e+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=24053867.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60346 IEndB=       60346 NGot=   939524096 MDV=   916435460</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435460 LenY=   916421563</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=   6786 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="116">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-18.741757 -14.042518 -14.010765 -10.014208 -9.949823 -9.947814 -9.946461 -9.936445 -9.936393 -9.925806 -0.955216 -0.875383 -0.854612 -0.754897 -0.705396 -0.662126 -0.595272 -0.581617 -0.545800 -0.509083 -0.452847 -0.439410 -0.431484 -0.413440 -0.399704 -0.395167 -0.373480 -0.361710 -0.350692 -0.344394 -0.329229 -0.267021 -0.253529 -0.227676 -0.217226 -0.210702 -0.094862 -0.062580 -0.005579 0.038433 0.078886 0.090377 0.098516 0.116814 0.137439 0.141812 0.142970 0.149137 0.160787 0.167607 0.190899 0.196302 0.223120 0.237479 0.243282 0.255058 0.259848 0.273505 0.276361 0.303540 0.308084 0.314767 0.326681 0.351299 0.363083 0.370723 0.389431 0.399923 0.410544 0.421767 0.426569 0.441794 0.457590 0.466402 0.486867 0.526079 0.542175 0.583525 0.594310 0.607949 0.622713 0.653389 0.660834 0.686537 0.765287 0.777560 0.817636 0.843172 0.867892 0.884151 0.921129 0.929434 0.939375 0.988925 1.015055 1.043363 1.065237 1.093593 1.135009 1.145720 1.168992 1.279810 1.328168 1.340904 1.474998 1.679911 22.273843 22.498304 22.501592 22.534769 22.591513 22.653605 22.705094 31.460126 31.495789 41.550362</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">29.117764 22.046301 22.046737 15.957346 15.955578 15.954517 15.955616 15.954138 15.958076 15.953779 2.440753 1.834091 2.128248 1.728581 1.666652 1.580002 1.650715 1.608689 1.609475 1.197471 1.498826 1.384099 1.399018 1.122340 1.576062 1.308051 1.094152 1.396139 1.816756 1.413305 1.565525 1.454509 1.168943 1.960105 2.262336 1.993420 1.760664 1.430488 2.098097 1.372234 1.756815 1.406242 1.302990 1.393394 1.316566 1.196820 1.347944 1.202209 1.405124 0.997540 1.412205 1.112564 1.391286 1.701723 1.740321 1.735982 1.283777 1.146786 1.332510 1.535822 1.486991 2.181786 1.675875 1.487853 2.189118 2.152287 1.898914 1.713371 1.885041 1.889648 2.754186 2.240523 1.872485 1.769007 2.646697 2.640408 2.240425 3.036700 2.368145 2.848406 2.063666 2.142233 1.979143 2.237595 2.480905 2.542405 2.823995 2.548657 2.905267 2.925132 2.752863 2.856963 2.800657 2.733592 3.039398 2.650569 2.661731 2.586508 2.778984 2.721232 2.546304 3.017028 2.768197 3.746669 3.556180 5.146803 57.412756 57.406152 57.405342 57.392300 57.393910 57.397105 57.383827 80.073903 80.070109 105.844946</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.535162320059D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT989.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T03:16:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.254961 -0.391568 0.015051 0.323291 0.177843 -0.292975 -0.322051 -0.343286 -0.352517 -0.602489 0.276794 0.232242 0.309356 0.251770 0.248104 0.216968 0.238953 0.269476</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.94781 -9.94646 -9.93645 -9.93639 -9.92581 -0.95522 -0.87538 -0.85461 -0.75490 -0.70540 -0.66213 -0.59527 -0.58162 -0.54580 -0.50908 -0.45285 -0.43941 -0.43148 -0.41344 -0.39970 -0.39517 -0.37348 -0.36171 -0.35069 -0.34439 -0.32923 -0.26702 -0.25353 -0.22768 -0.21723 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.09486 -0.06258 -0.00558 0.03843 0.07889 0.09038 0.09852 0.11681 0.13744 0.14181 0.14297 0.14914 0.16079 0.16761 0.19090 0.19630 0.22312 0.23748 0.24328 0.25506 0.25985 0.27351 0.27636 0.30354 0.30808 0.31477 0.32668 0.35130 0.36308 0.37072 0.38943 0.39992 0.41054 0.42177 0.42657 0.44179 0.45759 0.46640 0.48687 0.52608 0.54217 0.58352 0.59431 0.60795 0.62271 0.65339 0.66083 0.68654 0.76529 0.77756 0.81764 0.84317 0.86789 0.88415 0.92113 0.92943 0.93937 0.98893 1.01505 1.04336 1.06524 1.09359 1.13501 1.14572 1.16899 1.27981 1.32817 1.34090 1.47500 1.67991 22.27384 22.49830 22.50159 22.53477 22.59151 22.65360 22.70509 31.46013 31.49579 41.55036</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-18.74176 -14.04252 -14.01076 -10.01421 -9.94982 -9.94781 -9.94646 -9.93645 -9.93639 -9.92581 -0.95522 -0.87538 -0.85461 -0.75490 -0.70540 -0.66213 -0.59527 -0.58162 -0.54580 -0.50908 -0.45285 -0.43941 -0.43148 -0.41344 -0.39970 -0.39517 -0.37348 -0.36171 -0.35069 -0.34439 -0.32923 -0.26702 -0.25353 -0.22768 -0.21723 -0.21070 -0.09486 -0.06258 -0.00558 0.03843 0.07889 0.09038 0.09852 0.11681 0.13744 0.14181 0.14297 0.14914 0.16079 0.16761 0.19090 0.19630 0.22312 0.23748 0.24328 0.25506 0.25985 0.27351 0.27636 0.30354 0.30808 0.31477 0.32668 0.35130 0.36308 0.37072 0.38943 0.39992 0.41054 0.42177 0.42657 0.44179 0.45759 0.46640 0.48687 0.52608 0.54217 0.58352 0.59431 0.60795 0.62271 0.65339 0.66083 0.68654 0.76529 0.77756 0.81764 0.84317 0.86789 0.88415 0.92113 0.92943 0.93937 0.98893 1.01505 1.04336 1.06524 1.09359 1.13501 1.14572 1.16899 1.27981 1.32817 1.34090 1.47500 1.67991 22.27384 22.49830 22.50159 22.53477 22.59151 22.65360 22.70509 31.46013 31.49579 41.55036</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="116">0.58056 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10546 0.00990 0.05888 0.01803 -0.00486 -0.01998 0.02188 0.00026 -0.03230 0.00762 -0.01772 -0.00252 0.00017 0.00776 -0.03052 0.01759 -0.00381 0.01855 0.04174 0.01000 0.01951 0.00001 0.00030 0.00041 0.00161 0.00059 0.00170 0.00075 -0.00089 0.00904 -0.00809 -0.00840 0.00702 0.02332 0.01497 -0.00007 0.00686 -0.00991 0.00836 -0.00071 -0.02866 0.02033 -0.00088 -0.02291 -0.02176 0.00582 0.00433 0.01067 -0.00451 0.00390 0.00666 -0.01493 -0.01157 -0.00118 0.01160 0.00526 0.00790 0.00769 0.01788 0.01729 -0.00910 0.00685 0.00779 0.00285 0.02044 0.01218 -0.00325 -0.00129 0.00638 -0.01227 -0.00236 -0.00077 0.00064 0.00035 -0.00069 -0.00086 0.00523 0.00256 -0.00208 0.00002 0.00339 0.00505 -0.00019 -0.00800 0.00444 0.00891 -0.00866 0.00793 0.00573 -0.00842 0.00417 -0.01204 0.00327 0.03167 -0.00535 0.14862 -0.00326 0.00245 0.00318 0.00056 0.00219 0.00053 0.00013 -0.00626 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="116">1.13252 0.85919 0.97275 0.86319 1.27879 1.05603 1.03981 0.43028 0.26219 0.38287 1.15916 0.83121 0.82381 0.70485 0.95777 0.99203 1.15885 0.11580 0.18318 0.46245 1.15983 0.83029 0.89712 0.74427 1.16807 0.92904 0.80677 0.28804 -0.09912 0.27826 1.17441 0.81397 0.76224 0.42464 0.90310 0.92597 0.76029 -0.07245 -0.20638 0.21882 1.17453 0.81404 0.79062 0.23169 0.90033 0.84033 0.74967 0.09016 0.05138 0.16456 1.17439 0.81401 0.75605 0.56169 0.92153 0.95278 0.73766 -0.01418 0.16144 0.21815 1.17437 0.81404 0.75090 0.55275 0.92626 0.92467 0.76821 0.04887 0.09214 0.24888 1.17444 0.81418 0.76989 0.49776 0.93455 0.89834 0.74525 0.15865 0.10717 0.22382 1.17444 0.81417 0.76888 0.49529 0.90699 0.92239 0.74962 0.15085 0.12915 0.22006 1.17423 0.81445 0.73203 0.69782 0.75610 0.98494 0.95160 0.06879 0.22411 0.20228 0.50718 0.21794 0.51501 0.27045 0.49720 0.19339 0.51556 0.23781 0.51579 0.24147 0.51069 0.25926 0.51061 0.25933 0.50256 0.21767</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 N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.277612 -0.389106 -0.002579 0.295387 0.192694 -0.283513 -0.301102 -0.324043 -0.331852 -0.606354 0.274879 0.214535 0.309413 0.246628 0.242743 0.230056 0.230055 0.279771</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.91849561e-01 1.34271607e+00 -3.83808849e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2669 3.4128 -0.9755</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2116</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1155 -2.3217 1.2724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.1713 5.1256 -1.9542 10.1155 -2.3217 1.2724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.3166 7.2064 4.0679 -20.0834 7.6077 -3.1912 -0.2350 -1.7603 -1.5054 -1.7030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1768.2221 -396.4882 -80.1023 59.6269 -0.4526 7.4748 9.1053 10.2588 0.2624 -330.5978 -303.9802 -89.2464 6.3005 -0.6694 -0.7356</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-455.686928</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.169E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.191E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.3578201,3.8107437,-1.4529236,7.5206487,-1.7261465,0.94603</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8918496 1.3427161 -0.3838088</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="1.83840702"
                        y3="-1.49926774"
                        z3="0.30639229">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004054 -0.000014123 -0.000000468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003992 0.000022357 0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007831 0.000010022 0.000005699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046911 -0.000013361 -0.000000918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038675 -0.000014169 0.000004135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015649 0.000017326 0.000002950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001518 0.000010165 0.000008852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007455 -0.000015527 -0.000002531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015684 -0.000013567 -0.000009931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003458 -0.000003666 -0.000013366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012489 -0.000008606 -0.000008515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007367 0.000001485 -0.000004582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002775 0.000006218 0.000000166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001248 -0.000002686 -0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004220 0.000003782 0.000003864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007357 0.000009040 0.000008297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003366 0.000008174 0.000000606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007315 -0.000002864 0.000002333</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.20361157"
                        y3="0.73725087"
                        z3="-0.23726949"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.94615668"
                        y3="0.26059032"
                        z3="-0.03978271"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.10697254"
                        y3="-0.0752688"
                        z3="0.01256275"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.38223995"
                        y3="-0.34207047"
                        z3="0.04540833"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97293663"
                        y3="-1.18820325"
                        z3="-0.12153897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.69443811"
                        y3="1.20942255"
                        z3="0.13935756"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36763764"
                        y3="-0.97495175"
                        z3="-0.14893604"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10303126"
                        y3="1.32486283"
                        z3="0.10861788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.66692722"
                        y3="0.62434595"
                        z3="-0.22916547"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.54324774"
                        y3="-2.19159717"
                        z3="-0.19295165"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.09390651"
                        y3="2.11267804"
                        z3="0.29700212"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.78353537"
                        y3="1.6222274"
                        z3="-0.52210415"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.06136032"
                        y3="-1.81546403"
                        z3="-0.25978804"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.58538592"
                        y3="2.30343007"
                        z3="0.21219533"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.11714459"
                        y3="1.33163697"
                        z3="0.49129703"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.08990263"
                        y3="0.81507491"
                        z3="-1.23277922"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.917305"
                        y3="-0.40499671"
                        z3="0.07218244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096707</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N2O)]</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="1.83841"
                        y3="-1.49927"
                        z3="0.30639"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.20361"
                        y3="0.73725"
                        z3="-0.23727"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.94616"
                        y3="0.26059"
                        z3="-0.03978"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.10697"
                        y3="-0.07527"
                        z3="0.01256"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.38224"
                        y3="-0.34207"
                        z3="0.04541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97294"
                        y3="-1.1882"
                        z3="-0.12154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.69444"
                        y3="1.20942"
                        z3="0.13936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36764"
                        y3="-0.97495"
                        z3="-0.14894"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10303"
                        y3="1.32486"
                        z3="0.10862"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.66693"
                        y3="0.62435"
                        z3="-0.22917"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.54325"
                        y3="-2.1916"
                        z3="-0.19295"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.09391"
                        y3="2.11268"
                        z3="0.2970"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.78354"
                        y3="1.62223"
                        z3="-0.5221"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.06136"
                        y3="-1.81546"
                        z3="-0.25979"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.58539"
                        y3="2.30343"
                        z3="0.2122"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.11714"
                        y3="1.33164"
                        z3="0.4913"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.0899"
                        y3="0.81508"
                        z3="-1.23278"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.91731"
                        y3="-0.4050"
                        z3="0.07218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</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/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/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-13198.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=000096707-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">000096707</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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 2 2 0 0 0 0 0 0 0 1 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">0.000051 0.000014 0.009307 0.003559</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.170849e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">481.7014904501</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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="1.838407"
                                 y3="-1.499268"
                                 z3="0.306392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.203612"
                                 y3="0.737251"
                                 z3="-0.237269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.946157"
                                 y3="0.26059"
                                 z3="-0.039783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.106973"
                                 y3="-0.075269"
                                 z3="0.012563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.38224"
                                 y3="-0.34207"
                                 z3="0.045408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.972937"
                                 y3="-1.188203"
                                 z3="-0.121539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.694438"
                                 y3="1.209423"
                                 z3="0.139358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.367638"
                                 y3="-0.974952"
                                 z3="-0.148936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.103031"
                                 y3="1.324863"
                                 z3="0.108618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.666927"
                                 y3="0.624346"
                                 z3="-0.229165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.543248"
                                 y3="-2.191597"
                                 z3="-0.192952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.093907"
                                 y3="2.112678"
                                 z3="0.297002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.783535"
                                 y3="1.622227"
                                 z3="-0.522104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.06136"
                                 y3="-1.815464"
                                 z3="-0.259788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.585386"
                                 y3="2.30343"
                                 z3="0.212195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.117145"
                                 y3="1.331637"
                                 z3="0.491297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.089903"
                                 y3="0.815075"
                                 z3="-1.232779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.917305"
                                 y3="-0.404997"
                                 z3="0.072182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.330442 0.000000 5.109696 5.175551 0.000000 2.428706 2.461993 2.859459 0.000000 1.270948 1.385457 4.370981 1.513280 0.000000 2.860689 3.716346 2.449343 1.416509 2.508121 0.000000 3.712171 2.960319 2.450023 1.418318 2.593945 2.427805 0.000000 4.262986 4.882189 1.368635 2.438466 3.807873 1.411176 2.766624 0.000000 4.852810 4.360287 1.365856 2.440050 3.863907 2.765065 1.413650 2.329270 0.000000 2.853076 1.467687 6.625788 3.845805 2.495825 4.982495 4.415838 6.243410 5.822133 0.000000 2.530009 4.015639 3.436663 2.170580 2.680498 1.093861 3.420559 2.193299 3.858673 5.065217 0.000000 4.096350 2.730538 3.417453 2.206397 2.875430 3.441466 1.096065 3.860333 2.166269 4.078708 4.355312 0.000000 3.230038 1.020185 4.945369 2.596417 2.083644 3.956906 2.597747 4.910889 3.948624 2.151452 4.479678 2.106244 0.000000 4.942495 5.851221 2.090855 3.439601 4.691441 2.184967 3.861551 1.095445 3.303902 7.157056 2.546926 4.954401 5.946389 0.000000 5.834323 5.058600 2.089699 3.441016 4.771640 3.860424 2.185827 3.305392 1.095896 6.488878 4.953760 2.500209 4.482265 4.173081 0.000000 3.638799 2.132067 7.163758 4.477917 3.237255 5.712626 4.825985 6.912500 6.231940 1.105451 5.882231 4.287276 2.560695 7.873964 6.778363 0.000000 3.576935 2.134289 7.157991 4.467366 3.210013 5.557007 4.992814 6.788133 6.357017 1.105680 5.620267 4.639857 2.544776 7.681602 6.990181 1.800005 0.000000 2.360953 2.082603 6.896568 4.038204 2.535987 4.956350 4.886618 6.314606 6.264039 1.101384 4.812356 4.741208 3.002630 7.127509 7.045578 1.797635 1.794795 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N2O</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="1.669797"
                                 y3="1.563821"
                                 z3="-0.328632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.079486"
                                 y3="-0.675738"
                                 z3="0.168848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.079749"
                                 y3="-0.280709"
                                 z3="0.056735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.247516"
                                 y3="0.102864"
                                 z3="-0.031768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.236498"
                                 y3="0.394762"
                                 z3="-0.081932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.129303"
                                 y3="1.19877"
                                 z3="0.135389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.815898"
                                 y3="-1.188876"
                                 z3="-0.1731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.51978"
                                 y3="0.962064"
                                 z3="0.179671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.221801"
                                 y3="-1.328089"
                                 z3="-0.123494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.540483"
                                 y3="-0.538562"
                                 z3="0.141011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.714931"
                                 y3="2.207682"
                                 z3="0.218597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.20324"
                                 y3="-2.079125"
                                 z3="-0.356036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.678209"
                                 y3="-1.572487"
                                 z3="0.443796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.225297"
                                 y3="1.788888"
                                 z3="0.316076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.689718"
                                 y3="-2.312475"
                                 z3="-0.237622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.991137"
                                 y3="-1.22531"
                                 z3="-0.598793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.98169"
                                 y3="-0.740219"
                                 z3="1.13459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.769508"
                                 y3="0.500005"
                                 z3="-0.145298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4413755 0.7903678 0.6524425</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= 2926 NPrTT= 15112 LenC2= 2792 LenP2D= 10107.</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= 116 RedAO= T EigKep= 1.61D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 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">-455.515094684694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.375789044456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.139305640239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.621876204986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246087160530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.645954375451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024078170465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.681305830994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035351455543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686496225841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005190394848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686807811681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311585840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686869295643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061483962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686874494390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005198747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928205550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053711160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686927896045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000309506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928396529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928403051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928442651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928443949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928444021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928444032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-455.686928444028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-455.686928444</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">4.535162250982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.025558005409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.346533614169e+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=24054059.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60538 IEndB=       60538 NGot=   939524096 MDV=   916435268</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435268 LenY=   916421371</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=   6786 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= 939523796 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=24047555.</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= 6786 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= 5.05D-15 1.75D-09 XBig12= 2.27D+02 9.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 9.05D+01 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 5.64D-01 9.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 7.02D-04 4.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 1.38D-07 5.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 6.69D-12 3.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 1.14D-15 4.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 262 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 88.79 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">124.347 -4.182 97.713 -0.572 1.604 44.309</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">217.061 -3.799 224.353 -3.928 0.183 67.397</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">PT432.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T03:19:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.74176 -14.04252 -14.01076 -10.01421 -9.94982 -9.94781 -9.94646 -9.93645 -9.93639 -9.92581 -0.95522 -0.87538 -0.85461 -0.75490 -0.70540 -0.66213 -0.59527 -0.58162 -0.54580 -0.50908 -0.45285 -0.43941 -0.43148 -0.41344 -0.39970 -0.39517 -0.37348 -0.36171 -0.35069 -0.34439 -0.32923 -0.26702 -0.25353 -0.22768 -0.21723 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.09486 -0.06258 -0.00558 0.03843 0.07889 0.09038 0.09851 0.11681 0.13744 0.14181 0.14297 0.14914 0.16079 0.16760 0.19090 0.19630 0.22312 0.23747 0.24328 0.25506 0.25985 0.27351 0.27636 0.30354 0.30808 0.31477 0.32668 0.35130 0.36308 0.37072 0.38944 0.39992 0.41054 0.42176 0.42657 0.44179 0.45760 0.46641 0.48687 0.52608 0.54217 0.58352 0.59431 0.60795 0.62271 0.65338 0.66083 0.68653 0.76529 0.77757 0.81764 0.84317 0.86789 0.88415 0.92113 0.92943 0.93938 0.98893 1.01506 1.04336 1.06523 1.09359 1.13501 1.14572 1.16899 1.27981 1.32817 1.34091 1.47500 1.67991 22.27384 22.49830 22.50159 22.53477 22.59151 22.65360 22.70509 31.46012 31.49579 41.55036</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 N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.277620 -0.389114 -0.002572 0.295332 0.192735 -0.283487 -0.301077 -0.324051 -0.331862 -0.606371 0.274866 0.214535 0.309417 0.246630 0.242743 0.230059 0.230061 0.279776</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.277620 -0.079697 -0.002572 0.295332 0.192735 -0.008621 -0.086542 -0.077421 -0.089119 0.133525</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">9.19261404e-01 -1.33445975e+00 3.46059041e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24346767e+02 -4.18189732e+00 9.77127653e+01 -5.72091322e-01 1.60445632e+00 4.43090764e+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">-9.3426 -1.8466 -0.0008 -0.0003 -0.0003 6.4404 41.1427 104.4789 114.6760</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">41.1087 104.4703 114.6710 149.4059 223.4065 305.9753 343.0368 365.9796 425.8932 501.0794 562.9317 656.9980 660.0473 693.1074 753.6960 806.2957 838.3213 891.5693 958.0565 964.9000 989.9983 1001.1385 1061.8398 1086.0852 1121.5068 1136.1944 1154.9845 1221.1063 1273.6153 1300.7568 1325.4548 1398.6432 1418.9657 1452.3041 1465.6941 1487.6520 1519.7573 1546.6436 1582.6722 1607.4148 2981.6564 3061.9532 3114.3768 3125.5794 3140.7622 3149.5222 3175.0410 3565.1696</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">4.1924 1.5358 1.8191 3.9307 4.5821 4.7733 5.3075 2.4960 5.6755 4.8921 1.1524 6.4627 6.8706 4.1304 2.8596 3.6786 1.7077 1.2644 2.7859 2.0811 1.4548 4.4799 2.0597 1.5899 1.2937 1.6640 3.1938 1.2886 2.5078 6.4383 1.5100 1.8485 1.1862 1.4418 1.5641 1.0459 1.5414 7.4898 5.5146 7.5588 1.0349 1.1024 1.0983 1.0871 1.0897 1.0973 1.0963 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0042 0.0099 0.0141 0.0517 0.1347 0.2633 0.3680 0.1970 0.6065 0.7237 0.2152 1.6436 1.7636 1.1691 0.9571 1.4090 0.7071 0.5921 1.5066 1.1416 0.8401 2.6455 1.3682 1.1050 0.9587 1.2657 2.5102 1.1320 2.3967 6.4182 1.5630 2.1305 1.4072 1.7917 1.9797 1.3637 2.0975 10.5560 8.1385 11.5069 5.4209 6.0898 6.2764 6.2571 6.3335 6.4130 6.5115 8.0677</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">6.4057 0.2209 1.5860 4.0172 7.6344 15.0225 3.1801 0.3839 7.7449 1.9567 122.9370 9.6820 2.3821 29.6892 15.4132 4.8407 35.5074 3.3705 1.3009 1.6224 1.0914 9.7832 7.1606 0.9940 0.1183 53.6978 1.2810 0.2530 99.2411 0.0431 1.0563 10.0028 36.4893 84.4677 10.5268 17.2580 144.9638 56.5151 5.4607 113.3609 67.3675 34.3666 1.4141 7.6108 27.4642 19.0843 4.6773 14.3672</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                     </module>
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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                        inline="InChI=1S/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1NN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s2s4;s4;s4;s3s6;s3s7;s2;s6;s7;s2;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
