<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298517</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1382"
                        y3="-2.25099"
                        z3="-0.03149"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.06351"
                        y3="0.96941"
                        z3="0.03354"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.42979"
                        y3="-1.09972"
                        z3="0.01292"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.20463"
                        y3="0.10185"
                        z3="0.02036"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.61767"
                        y3="0.0487"
                        z3="-0.00998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60838"
                        y3="-0.96562"
                        z3="-0.02545"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.06807"
                        y3="1.38331"
                        z3="-0.00316"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.98201"
                        y3="-0.67713"
                        z3="-0.0339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.42858"
                        y3="1.68577"
                        z3="-0.01129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.79027"
                        y3="-0.32153"
                        z3="-0.00199"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38214"
                        y3="0.65799"
                        z3="-0.02664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81227"
                        y3="0.5547"
                        z3="0.01311"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.33478"
                        y3="2.19364"
                        z3="0.0087"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.71789"
                        y3="-1.47593"
                        z3="-0.04584"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.99691"
                        y3="-1.41035"
                        z3="-0.00921"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.75382"
                        y3="2.7252"
                        z3="-0.00566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.44571"
                        y3="0.90449"
                        z3="-0.03298"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.70706"
                        y3="1.64246"
                        z3="0.02099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86797"
                        y3="-2.92323"
                        z3="-0.04313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C8H7NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</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/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/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-13327.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=000298517.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298517</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">6 19 4 4 12 6 7 10 8 9 13 11 14 11 16 12 15 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.3687 0.9923 1.2209 1.2225 1.4642 1.4179 1.4086 1.4558 1.4036 1.3938 1.0929 1.3938 1.0862 1.4021 1.0891 1.3463 1.1083 1.0918 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">6 2 2 3 6 6 7 1 1 5 5 5 9 6 6 11 7 7 11 5 5 12 8 8 9 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">19 3 12 12 7 10 10 5 8 8 9 13 13 11 14 14 11 16 16 12 15 15 9 17 17 10 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">112.5598 124.6759 116.6968 118.6272 117.0276 119.5941 123.3783 115.5836 121.9503 122.4661 121.1795 119.2103 119.6102 118.541 120.793 120.6661 120.3219 119.9061 119.772 124.6597 115.4757 119.8647 120.464 119.7292 119.8068 121.3757 113.538 125.0863</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="38">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">19 19 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 13 13 6 6 14 14 7 7 16 16 5 5 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 6 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">5 8 10 18 10 18 1 8 1 8 9 13 9 13 12 15 12 15 11 14 11 14 11 16 11 16 9 17 9 17 8 17 8 17 4 18 4 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-179.9489 0.059 179.9703 -0.0245 -0.028 179.9772 -179.9881 0.0041 0.0122 -179.9957 0.0012 -179.997 -179.9991 0.0028 -179.9766 0.0235 0.0237 -179.9762 179.9857 -0.0145 -0.0059 179.9939 -0.0045 179.9933 179.9937 -0.0085 0.0025 -179.9983 -179.9973 0.0018 0.0026 -179.9966 -179.9952 0.0056 179.998 -0.0078 -0.0021 179.9921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3456 LenP2D= 12286.</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= 134 RedAO= T EigKep= 6.69D-04 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 95</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="51">0.00843 0.01350 0.01745 0.01922 0.01974 0.01984 0.02061 0.02073 0.02074 0.02095 0.02106 0.02113 0.02119 0.02139 0.02796 0.09618 0.12199 0.15429 0.16000 0.16000 0.16007 0.16030 0.16379 0.21207 0.22006 0.22062 0.22586 0.23445 0.24499 0.25015 0.25155 0.25398 0.32263 0.33012 0.34480 0.34536 0.34647 0.34952 0.35452 0.37884 0.40842 0.41437 0.44160 0.45763 0.45965 0.47837 0.49320 0.51703 0.57079 0.65891 0.92588</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00611276D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00053085 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="85">2.64411 1.86895 2.45523 2.44690 2.75586 2.70501 2.69413 2.75978 2.67236 2.65601 2.06941 2.66305 2.07342 2.67884 2.06763 2.57820 2.07298 2.06924 2.06105 1.94849 2.16505 2.02407 2.09406 2.05068 2.07391 2.15860 2.03827 2.12891 2.11600 2.12246 2.07964 2.08108 2.08959 2.09615 2.09744 2.08925 2.09787 2.09606 2.19992 2.04207 2.04120 2.09838 2.08711 2.09769 2.10535 1.95144 2.22640 3.14136 -0.00023 -3.14079 0.00056 0.00068 -3.14116 3.14156 -0.00004 -0.00006 3.14152 0.00004 -3.14151 -3.14152 0.00011 -3.14097 0.00052 0.00059 -3.14111 -3.14159 0.00001 0.00001 -3.14157 -0.00001 3.14157 3.14155 -0.00006 0.00002 -3.14159 -3.14158 -0.00001 -0.00002 3.14159 3.14159 0.00001 3.14144 0.00013 -0.00005 -3.14136</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="85">0.00000 -0.00015 0.00025 -0.00022 -0.00024 0.00017 0.00016 0.00002 0.00013 0.00012 0.00004 0.00013 0.00007 0.00016 0.00005 0.00007 -0.00007 0.00005 0.00003 0.00004 0.00019 0.00000 -0.00019 0.00002 -0.00009 0.00006 0.00005 0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00002 -0.00001 0.00003 0.00020 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="85">-0.00019 -0.00003 -0.00019 -0.00031 -0.00022 -0.00002 0.00008 -0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00009 -0.00006 0.00000 0.00006 0.00000 0.00001 0.00001 0.00014 -0.00022 0.00008 0.00014 -0.00007 0.00005 0.00003 -0.00014 0.00004 0.00010 -0.00001 0.00002 -0.00001 -0.00009 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00002 -0.00013 0.00015 0.00004 0.00006 -0.00010 0.00046 0.00034 -0.00080 0.00000 0.00000 -0.00018 -0.00018 0.00012 0.00013 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="85">0.00000 -0.00028 0.00048 -0.00010 -0.00116 0.00037 0.00030 -0.00006 0.00023 0.00020 0.00012 0.00020 0.00020 0.00035 0.00012 0.00011 -0.00017 0.00011 0.00010 0.00014 0.00074 0.00004 -0.00078 0.00010 -0.00031 0.00020 0.00018 0.00001 -0.00020 -0.00002 0.00015 -0.00013 0.00017 -0.00022 0.00006 -0.00001 0.00004 -0.00003 -0.00009 -0.00035 0.00044 -0.00004 0.00008 -0.00004 -0.00002 0.00138 -0.00136 0.00000 -0.00001 -0.00021 -0.00013 0.00000 0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00002 0.00007 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="85">-0.00019 -0.00031 0.00029 -0.00041 -0.00138 0.00034 0.00038 -0.00010 0.00024 0.00017 0.00011 0.00021 0.00012 0.00029 0.00011 0.00018 -0.00017 0.00012 0.00010 0.00029 0.00052 0.00012 -0.00064 0.00003 -0.00026 0.00023 0.00004 0.00005 -0.00009 -0.00003 0.00017 -0.00014 0.00007 -0.00017 0.00010 0.00002 0.00006 -0.00008 -0.00011 -0.00048 0.00059 0.00000 0.00014 -0.00014 0.00044 0.00172 -0.00216 0.00000 -0.00001 -0.00039 -0.00031 0.00012 0.00020 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00003 0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="85">2.64392 1.86865 2.45553 2.44649 2.75448 2.70535 2.69450 2.75968 2.67260 2.65618 2.06951 2.66326 2.07354 2.67913 2.06774 2.57838 2.07281 2.06936 2.06115 1.94878 2.16557 2.02420 2.09342 2.05071 2.07365 2.15882 2.03831 2.12897 2.11591 2.12243 2.07981 2.08094 2.08967 2.09598 2.09754 2.08927 2.09793 2.09599 2.19981 2.04158 2.04180 2.09838 2.08725 2.09756 2.10579 1.95316 2.22424 3.14136 -0.00023 -3.14118 0.00025 0.00080 -3.14095 3.14155 -0.00004 -0.00008 3.14152 0.00004 -3.14152 -3.14151 0.00012 -3.14100 0.00048 0.00055 -3.14115 -3.14159 0.00001 0.00001 -3.14158 -0.00001 3.14156 3.14155 -0.00007 0.00002 -3.14159 -3.14157 0.00000 -0.00002 -3.14159 3.14159 0.00002 3.14151 0.00010 0.00002 -3.14138</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">0.000248 0.000081 0.003381 0.000531</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.051274e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">6 19 4 4 12 6 7 10 8 9 13 11 14 11 16 12 15 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.3992 0.989 1.2993 1.2948 1.4583 1.4314 1.4257 1.4604 1.4142 1.4055 1.0951 1.4092 1.0972 1.4176 1.0941 1.3643 1.097 1.095 1.0907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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">6 2 2 3 6 6 7 1 1 5 5 5 9 6 6 11 7 7 11 5 5 12 8 8 9 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">19 3 12 12 7 10 10 5 8 8 9 13 13 11 14 14 11 16 16 12 15 15 9 17 17 10 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">111.6402 124.0482 115.9708 119.981 117.4952 118.8264 123.6784 116.7842 121.9777 121.238 121.608 119.1547 119.2373 119.7248 120.1004 120.1747 119.7055 120.199 120.0956 126.0461 117.0017 116.9522 120.2285 119.5826 120.1889 120.6275 111.8091 127.5634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">19 19 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 13 13 6 6 14 14 7 7 16 16 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 6 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">5 8 10 18 10 18 1 8 1 8 9 13 9 13 12 15 12 15 11 14 11 14 11 16 11 16 9 17 9 17 8 17 8 17 4 18 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">179.9865 -0.0129 -179.9541 0.0318 0.0389 -179.9752 179.9981 -0.0024 -0.0036 179.9959 0.0023 -179.9955 -179.9959 0.0063 -179.9644 0.0297 0.0338 -179.9721 -179.9999 0.0007 0.0007 -179.9987 -0.0004 179.9985 179.9974 -0.0037 0.0012 -179.9998 -179.9994 -0.0004 -0.0014 -180.0003 179.9997 0.0008 179.9911 0.0076 -0.0031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.138203"
                                 y3="-2.250993"
                                 z3="-0.031488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.063515"
                                 y3="0.969412"
                                 z3="0.033538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.429789"
                                 y3="-1.099724"
                                 z3="0.012923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.204628"
                                 y3="0.10185"
                                 z3="0.020355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.617674"
                                 y3="0.048695"
                                 z3="-0.009982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.608383"
                                 y3="-0.965621"
                                 z3="-0.025451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.068073"
                                 y3="1.383306"
                                 z3="-0.003155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.982013"
                                 y3="-0.677129"
                                 z3="-0.033902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.428585"
                                 y3="1.685773"
                                 z3="-0.011288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.790266"
                                 y3="-0.321533"
                                 z3="-0.001987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.382136"
                                 y3="0.657986"
                                 z3="-0.026643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.812272"
                                 y3="0.554702"
                                 z3="0.013109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.334784"
                                 y3="2.193642"
                                 z3="0.008704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.717893"
                                 y3="-1.475931"
                                 z3="-0.045839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.996907"
                                 y3="-1.410346"
                                 z3="-0.009212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.753823"
                                 y3="2.725195"
                                 z3="-0.005664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.445709"
                                 y3="0.904493"
                                 z3="-0.032979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.707064"
                                 y3="1.642456"
                                 z3="0.020994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.867965"
                                 y3="-2.923234"
                                 z3="-0.043133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13224 0.85950 0.94473 0.89019 1.17646 0.99269 1.30844 0.39882 0.21080 0.51769 1.13260 0.85894 0.98117 0.91302 1.16192 1.14456 1.04292 0.30542 0.29945 0.36007 1.13259 0.85895 0.98047 0.91001 1.35954 0.93507 1.05757 0.43278 0.17872 0.35970 1.15950 0.83060 0.90551 0.53517 1.02794 0.97254 0.98596 0.16460 0.01857 0.29213 1.17426 0.81391 0.75324 0.41407 0.90237 0.92074 0.81969 -0.11543 -0.24006 0.23335 1.17442 0.81385 0.77788 0.31761 0.95937 0.78718 0.79974 -0.00700 -0.01100 0.19298 1.17437 0.81397 0.75476 0.54879 0.94286 0.92975 0.74817 0.11649 0.08498 0.22861 1.17428 0.81413 0.74567 0.52369 0.90781 0.93827 0.81239 0.07769 0.15030 0.27037 1.17435 0.81415 0.75214 0.51775 0.91612 0.94231 0.77582 -0.00718 0.13495 0.24253 1.17440 0.81396 0.76228 0.52236 0.92082 0.98575 0.70327 0.00405 0.13939 0.19836 1.17441 0.81412 0.76012 0.51071 0.95138 0.91841 0.74019 0.12957 -0.03635 0.22752 1.17436 0.81409 0.76100 0.49820 0.80367 0.95781 0.84055 0.01580 0.12956 0.24181 0.51789 0.25239 0.51682 0.24923 0.49700 0.19225 0.51728 0.24429 0.51654 0.24598 0.51066 0.22804 0.47776 0.15130</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.7472 -59.7808 -71.5140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3850 0.0305 0.1482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.3999 10.5665 -1.1667 6.3850 0.0305 0.1482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-146.8443 -15.3850 1.4327 -37.6140 -16.1657 -1.0624 14.7381 -3.4387 -0.0471 -0.5435</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2897.3417 -501.4756 -72.2399 -3.5353 -10.9826 61.9388 -0.4029 -10.3392 -2.1070 -511.6899 -461.8770 -123.1679 -0.3793 -2.4078 5.5691</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="-1.129325"
                                 y3="-2.291864"
                                 z3="-0.032069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.143815"
                                 y3="0.980263"
                                 z3="0.035891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.439995"
                                 y3="-1.199766"
                                 z3="0.0109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.21214"
                                 y3="0.074837"
                                 z3="0.020212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.626167"
                                 y3="0.065723"
                                 z3="-0.010109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606996"
                                 y3="-0.976736"
                                 z3="-0.025605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.096208"
                                 y3="1.411663"
                                 z3="-0.00339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.011544">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.002037">
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                                 z3="-0.026837">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.840456"
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                                 z3="0.013361">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.725931"
                                 y3="-1.496093"
                                 z3="-0.04573">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.026962"
                                 y3="-1.368857"
                                 z3="-0.008895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.804338"
                                 y3="2.754021"
                                 z3="-0.006102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.49031"
                                 y3="0.885516"
                                 z3="-0.033268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.803088"
                                 y3="1.659984"
                                 z3="0.02217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.868858"
                                 y3="-2.94846"
                                 z3="-0.042542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 6.206242 0.000000 4.698213 2.290964 0.000000 4.944929 1.299254 1.294842 0.000000 2.410781 4.857080 4.258588 3.838438 0.000000 1.399204 6.074986 5.052048 4.932746 1.431429 0.000000 3.703786 5.257898 5.234205 4.511045 1.425671 2.442508 0.000000 2.460363 7.325433 6.451066 6.248538 2.479587 1.414152 2.823542 0.000000 4.222615 6.653511 6.587821 5.912664 2.471509 2.824092 1.405502 2.450902 0.000000 2.766269 3.591162 2.800939 2.452632 1.460411 2.489510 2.544499 3.797874 3.827902 0.000000 3.735784 7.569622 7.106582 6.656867 2.855225 2.441719 2.441234 1.409223 1.417582 4.314778 0.000000 4.124551 2.339719 2.385498 1.458339 2.517751 3.778734 3.054943 4.990482 4.458510 1.364326 5.260159 0.000000 4.586039 4.683145 5.126170 4.180160 2.180116 3.438018 1.095082 3.918590 2.162905 2.781087 3.430303 2.764119 0.000000 2.715842 8.250570 7.172273 7.114001 3.471178 2.181747 3.920750 1.097208 3.446146 4.670517 2.178106 5.937751 5.015796 0.000000 2.345646 3.903222 2.419030 2.619179 2.188803 2.663039 3.498453 4.075417 4.660189 1.096976 4.886905 2.102719 3.860778 4.754739 0.000000 5.316700 7.171109 7.390833 6.586102 3.459970 3.918234 2.172473 3.441418 1.094142 4.714033 2.182247 5.132684 2.490748 4.349066 5.628232 0.000000 4.625144 8.634921 8.200005 7.745179 3.950215 3.432424 3.434771 2.169906 2.183952 5.409649 1.094993 6.338795 4.335202 2.501298 5.960124 2.516853 0.000000 4.921290 2.437459 3.295112 2.120878 2.905854 4.310829 2.910024 5.335182 4.272654 2.205727 5.316946 1.090661 2.246074 6.366749 3.126853 4.735620 6.341115 0.000000 0.989008 7.182844 5.589696 5.912766 3.260465 1.989109 4.428227 2.528429 4.699567 3.753015 3.927424 5.112894 5.392008 2.357562 3.298796 5.778818 4.644509 5.892804 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1265899 0.4615781 0.3792595</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3741 NPrTT= 19579 LenC2= 3449 LenP2D= 12218.</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= 134 RedAO= T EigKep= 7.14D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-588.328535299454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.437936419054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109401119600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.585902857720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147966438666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.033396253706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.552506604014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.569014933830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535618680124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.629744409726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060729475896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630728023792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000983614066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.631020185951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292162159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.631030409432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010223481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.631034141169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003731736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.631035408927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001267758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965312239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070096688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965253465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965330354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965406705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965410367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965410477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965410493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.630965410497</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">-588.630965410</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.867550118549e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.649191936312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.374380444226e+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=42214719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74064 IEndB=       74064 NGot=   402653184 MDV=   361668586</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668586 LenY=   361650189</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.08414719e+00 -4.75259292e-02 -2.49876776e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003111133 -0.027816762 -0.000209254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068229075 0.075073732 0.001103395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015920946 -0.095504929 -0.000606945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073578916 0.015955709 -0.000455512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001863547 0.001892739 0.000026327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778199 0.003837282 0.000026664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004949840 0.007668101 0.000097963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745827 -0.000907398 0.000002982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001606599 0.012386159 0.000086401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008489412 -0.019267834 -0.000219528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012878014 0.003452756 -0.000076659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326299 0.013754674 0.000112627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233145 0.001766335 0.000011114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355631 -0.005716193 -0.000072879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209944 0.008410763 0.000091486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001164614 0.003500986 0.000014643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002357603 0.000457788 -0.000014211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003973741 -0.001115490 0.000023722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003111783 0.002171582 0.000057664</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095504929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021915696</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646851193083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646869580397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018387314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646865222197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004358200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870375980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005153782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870862041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870986030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870997936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870998437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870998492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646870998496</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">-588.646870998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.859905360735e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.629179836192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.279823664776e+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=42214719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74064 IEndB=       74064 NGot=   402653184 MDV=   361668586</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668586 LenY=   361650189</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.824253 -18.785500 -18.784854 -14.196807 -10.002866 -9.962358 -9.949757 -9.946443 -9.941728 -9.939177 -9.938568 -9.930872 -1.092345 -1.004489 -0.936737 -0.811315 -0.771705 -0.721066 -0.703518 -0.643275 -0.601278 -0.567251 -0.522700 -0.516975 -0.481586 -0.469458 -0.453633 -0.449359 -0.426013 -0.421126 -0.409034 -0.393061 -0.378447 -0.366949 -0.338027 -0.324649 -0.324410 -0.301368 -0.253204 -0.244558 -0.243183 -0.224018 -0.223300 -0.135765 -0.075539 -0.055407 -0.008501 0.006989 0.060637 0.079553 0.089222 0.089534 0.111377 0.119648 0.128037 0.147801 0.154970 0.175727 0.193381 0.204089 0.219014 0.231874 0.238640 0.250721 0.270077 0.281204 0.285729 0.298617 0.302733 0.313342 0.327108 0.340686 0.348608 0.352482 0.365099 0.370388 0.383680 0.392652 0.407129 0.415836 0.417714 0.430952 0.459387 0.471915 0.486687 0.521684 0.521942 0.531179 0.553234 0.573761 0.594286 0.621327 0.626641 0.651451 0.667549 0.698238 0.705949 0.709515 0.719846 0.728327 0.779670 0.813872 0.832040 0.856608 0.886370 0.907838 0.932261 0.949404 0.975680 1.038142 1.079118 1.103547 1.127017 1.150139 1.214773 1.298201 1.368420 1.381089 1.438683 1.548451 1.688479 1.736454 22.229314 22.460070 22.523254 22.545201 22.620711 22.644621 22.699018 22.745788 31.309734 41.460111 41.487343 41.554881</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.116655 29.117298 29.117179 22.047622 15.956075 15.954407 15.954119 15.953871 15.956114 15.954505 15.954650 15.955618 2.486848 2.579150 2.814258 1.568334 1.745319 1.773517 1.732490 1.898384 1.549438 1.817126 1.486449 1.788132 1.581244 1.870859 1.714066 1.623699 1.884945 1.417651 1.761859 1.266041 1.443493 1.729823 1.422241 1.542235 1.942275 1.137641 2.455581 1.333832 2.384878 2.568133 1.637216 2.133866 1.846124 1.667975 1.646459 1.497639 1.877658 2.442898 1.454059 1.863547 1.259199 1.276887 1.983244 2.084354 1.691007 1.887738 1.986106 1.649465 1.345979 1.525619 1.262587 1.569526 1.312711 2.018222 1.621886 1.811652 1.384906 1.955702 1.430450 1.694800 1.447919 1.461757 2.185746 2.275987 2.099198 1.574494 2.103208 1.500620 2.064534 2.092967 2.109574 1.582820 2.339879 2.404327 2.025804 2.222575 2.469572 2.335179 3.216132 2.251754 2.575294 2.211418 2.640532 2.333421 2.615584 2.524572 2.509342 2.365823 2.438608 2.507600 2.796276 2.793726 2.937143 2.889934 2.884049 2.869297 2.868123 2.750248 2.944122 2.668146 2.840838 2.897008 2.726349 3.027042 3.316890 2.853452 2.896138 4.884936 5.058860 5.314566 57.409242 57.400861 57.407388 57.402914 57.403491 57.399193 57.395005 57.380113 80.068915 105.852140 105.846043 105.839717</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.859905360735D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT586.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T01:34:41.000+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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.431574 -0.200060 -0.205394 0.107485 0.323855 0.194963 -0.342753 -0.414620 -0.262934 -0.224639 -0.190068 -0.236827 0.229719 0.233954 0.310749 0.238434 0.237482 0.261293 0.370936</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.96236 -9.94976 -9.94644 -9.94173 -9.93918 -9.93857 -9.93087 -1.09234 -1.00449 -0.93674 -0.81132 -0.77170 -0.72107 -0.70352 -0.64328 -0.60128 -0.56725 -0.52270 -0.51698 -0.48159 -0.46946 -0.45363 -0.44936 -0.42601 -0.42113 -0.40903 -0.39306 -0.37845 -0.36695 -0.33803 -0.32465 -0.32441 -0.30137 -0.25320 -0.24456 -0.24318 -0.22402 -0.22330</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.13576 -0.07554 -0.05541 -0.00850 0.00699 0.06064 0.07955 0.08922 0.08953 0.11138 0.11965 0.12804 0.14780 0.15497 0.17573 0.19338 0.20409 0.21901 0.23187 0.23864 0.25072 0.27008 0.28120 0.28573 0.29862 0.30273 0.31334 0.32711 0.34069 0.34861 0.35248 0.36510 0.37039 0.38368 0.39265 0.40713 0.41584 0.41771 0.43095 0.45939 0.47192 0.48669 0.52168 0.52194 0.53118 0.55323 0.57376 0.59429 0.62133 0.62664 0.65145 0.66755 0.69824 0.70595 0.70951 0.71985 0.72833 0.77967 0.81387 0.83204 0.85661 0.88637 0.90784 0.93226 0.94940 0.97568 1.03814 1.07912 1.10355 1.12702 1.15014 1.21477 1.29820 1.36842 1.38109 1.43868 1.54845 1.68848 1.73645 22.22931 22.46007 22.52325 22.54520 22.62071 22.64462 22.69902 22.74579 31.30973 41.46011 41.48734 41.55488</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="134">1.13229 0.85946 0.94721 0.89792 1.16832 0.98261 1.30915 0.39359 0.22045 0.52198 1.13277 0.85883 0.99062 0.93765 1.12890 1.11454 1.03731 0.32487 0.32054 0.37937 1.13276 0.85884 0.98963 0.93528 1.35316 0.87903 1.05471 0.45445 0.19435 0.37829 1.15967 0.83055 0.90054 0.61056 1.00068 0.94653 0.96363 0.15282 0.02447 0.31337 1.17430 0.81394 0.75232 0.43717 0.89787 0.91215 0.81418 -0.11329 -0.24908 0.23476 1.17447 0.81387 0.77540 0.35121 0.94965 0.77741 0.79369 -0.00002 -0.01180 0.19773 1.17440 0.81399 0.75479 0.56098 0.93757 0.92278 0.74443 0.11021 0.08905 0.23107 1.17432 0.81415 0.74554 0.53660 0.90208 0.93093 0.80529 0.06850 0.14138 0.27153 1.17438 0.81417 0.75280 0.52797 0.90965 0.93781 0.76909 -0.00842 0.13046 0.24438 1.17442 0.81397 0.76358 0.53222 0.91627 0.98716 0.69806 0.00200 0.13777 0.20088 1.17444 0.81414 0.76048 0.52359 0.94788 0.90956 0.73486 0.12850 -0.02949 0.22986 1.17438 0.81412 0.76307 0.49107 0.80065 0.95369 0.83395 -0.00091 0.12811 0.23827 0.51603 0.25157 0.51235 0.26003 0.50106 0.18733 0.51443 0.24756 0.51452 0.24794 0.50991 0.22130 0.48018 0.14975</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.432976 -0.225401 -0.230494 0.097182 0.325683 0.178386 -0.339286 -0.390326 -0.252279 -0.226318 -0.193829 -0.196391 0.232401 0.227621 0.311609 0.238016 0.237540 0.268790 0.370071</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.33236959e+00 7.08872543e-02 -2.52551806e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.4700 0.1802 -0.0642</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4722</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1797 -59.7231 -72.0049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5100 0.0194 0.1379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2105 11.2461 -1.0356 6.5100 0.0194 0.1379</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-161.6105 -12.3557 1.4409 -38.9116 -13.9542 -1.1498 13.9301 -3.1280 -0.0156 -0.5434</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2988.6131 -519.8688 -73.0709 3.6068 -11.4315 70.1122 -0.5187 -10.6261 -2.2064 -521.5076 -475.5822 -127.5162 -0.4709 -2.4572 7.7247</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">-588.646871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.987E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.221E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.591226,8.3611955,-0.7699695,4.8400287,0.0144215,0.10251</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.3323696 0.0708873 -0.0252552</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="-1.12932531"
                        y3="-2.29186367"
                        z3="-0.03206918">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000161345 -0.000090393 -0.000000941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000126620 0.000216652 0.000000242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000194010 0.000179119 -0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000158684 -0.000337528 -0.000003272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000099938 0.000060863 -0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000085366 -0.000256248 -0.000000411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050130 0.000059723 0.000000313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025846 0.000050617 0.000001204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020310 0.000129981 0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007385 -0.000080079 -0.000002698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000126829 -0.000026764 -0.000001042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000546781 -0.000134456 0.000005939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011803 0.000049365 -0.000000596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035164 -0.000063527 0.000000090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000085393 0.000053863 0.000001612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014303 0.000048471 -0.000000550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000039529 0.000033366 -0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000211885 0.000018192 -0.000002952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000119426 0.000088784 0.000003089</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.1438146"
                        y3="0.9802635"
                        z3="0.03589111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.43999461"
                        y3="-1.19976644"
                        z3="0.01090043"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.21214032"
                        y3="0.07483654"
                        z3="0.02021226"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62616678"
                        y3="0.06572337"
                        z3="-0.01010896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60699634"
                        y3="-0.97673574"
                        z3="-0.02560461"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.09620835"
                        y3="1.41166305"
                        z3="-0.00339032"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99012519"
                        y3="-0.68226561"
                        z3="-0.033882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46910945"
                        y3="1.71251291"
                        z3="-0.01154353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.78814699"
                        y3="-0.29821386"
                        z3="-0.00203677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.41877647"
                        y3="0.66016399"
                        z3="-0.02683673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.84045576"
                        y3="0.56999924"
                        z3="0.01336077"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.36925772"
                        y3="2.23057057"
                        z3="0.00837464"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.72593102"
                        y3="-1.49609341"
                        z3="-0.04572962"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02696232"
                        y3="-1.36885668"
                        z3="-0.00889504"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.80433825"
                        y3="2.75402124"
                        z3="-0.00610248"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.49030986"
                        y3="0.88551595"
                        z3="-0.03326763"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.80308837"
                        y3="1.65998393"
                        z3="0.02216976"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86885823"
                        y3="-2.94845987"
                        z3="-0.04254208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298517</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7NO3)]</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="-1.12933"
                        y3="-2.29186"
                        z3="-0.03207"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.14382"
                        y3="0.98026"
                        z3="0.03589"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4400"
                        y3="-1.19977"
                        z3="0.0109"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.21214"
                        y3="0.07484"
                        z3="0.02021"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62617"
                        y3="0.06572"
                        z3="-0.01011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6070"
                        y3="-0.97674"
                        z3="-0.02561"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.09621"
                        y3="1.41166"
                        z3="-0.00339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99013"
                        y3="-0.68227"
                        z3="-0.03388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46911"
                        y3="1.71251"
                        z3="-0.01154"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.78815"
                        y3="-0.29821"
                        z3="-0.00204"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.41878"
                        y3="0.66016"
                        z3="-0.02684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.84046"
                        y3="0.5700"
                        z3="0.01336"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.36926"
                        y3="2.23057"
                        z3="0.00838"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.72593"
                        y3="-1.49609"
                        z3="-0.04573"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02696"
                        y3="-1.36886"
                        z3="-0.0089"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.80434"
                        y3="2.75402"
                        z3="-0.0061"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.49031"
                        y3="0.88552"
                        z3="-0.03327"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.80309"
                        y3="1.65998"
                        z3="0.02217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86886"
                        y3="-2.94846"
                        z3="-0.04254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C8H7NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</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/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/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-27364.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=000298517-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">000298517</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000546 0.000122 0.004656 0.001139</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.288248e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">626.5600735035</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.129325"
                                 y3="-2.291864"
                                 z3="-0.032069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.143815"
                                 y3="0.980263"
                                 z3="0.035891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.439995"
                                 y3="-1.199766"
                                 z3="0.0109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.21214"
                                 y3="0.074837"
                                 z3="0.020212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.626167"
                                 y3="0.065723"
                                 z3="-0.010109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606996"
                                 y3="-0.976736"
                                 z3="-0.025605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.096208"
                                 y3="1.411663"
                                 z3="-0.00339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.990125"
                                 y3="-0.682266"
                                 z3="-0.033882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.469109"
                                 y3="1.712513"
                                 z3="-0.011544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.788147"
                                 y3="-0.298214"
                                 z3="-0.002037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.418776"
                                 y3="0.660164"
                                 z3="-0.026837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.840456"
                                 y3="0.569999"
                                 z3="0.013361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.369258"
                                 y3="2.230571"
                                 z3="0.008375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.725931"
                                 y3="-1.496093"
                                 z3="-0.04573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.026962"
                                 y3="-1.368857"
                                 z3="-0.008895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.804338"
                                 y3="2.754021"
                                 z3="-0.006102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.49031"
                                 y3="0.885516"
                                 z3="-0.033268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.803088"
                                 y3="1.659984"
                                 z3="0.02217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.868858"
                                 y3="-2.94846"
                                 z3="-0.042542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 6.206242 0.000000 4.698213 2.290963 0.000000 4.944929 1.299254 1.294843 0.000000 2.410781 4.857080 4.258589 3.838438 0.000000 1.399204 6.074986 5.052048 4.932745 1.431428 0.000000 3.703786 5.257898 5.234205 4.511045 1.425671 2.442508 0.000000 2.460363 7.325433 6.451066 6.248538 2.479587 1.414152 2.823542 0.000000 4.222615 6.653511 6.587821 5.912663 2.471509 2.824092 1.405501 2.450903 0.000000 2.766268 3.591163 2.800939 2.452632 1.460411 2.489509 2.544499 3.797874 3.827902 0.000000 3.735784 7.569622 7.106582 6.656866 2.855224 2.441719 2.441234 1.409223 1.417582 4.314777 0.000000 4.124551 2.339719 2.385498 1.458338 2.517752 3.778734 3.054943 4.990482 4.458510 1.364326 5.260158 0.000000 4.586039 4.683146 5.126171 4.180160 2.180117 3.438018 1.095082 3.918590 2.162904 2.781088 3.430303 2.764120 0.000000 2.715843 8.250570 7.172274 7.114000 3.471178 2.181748 3.920750 1.097208 3.446146 4.670516 2.178106 5.937751 5.015796 0.000000 2.345645 3.903222 2.419031 2.619180 2.188803 2.663038 3.498453 4.075416 4.660189 1.096976 4.886904 2.102720 3.860778 4.754738 0.000000 5.316700 7.171109 7.390833 6.586101 3.459970 3.918234 2.172473 3.441418 1.094142 4.714033 2.182247 5.132684 2.490748 4.349066 5.628232 0.000000 4.625145 8.634922 8.200005 7.745179 3.950215 3.432425 3.434771 2.169907 2.183953 5.409649 1.094993 6.338795 4.335202 2.501298 5.960124 2.516853 0.000000 4.921290 2.437460 3.295112 2.120878 2.905854 4.310829 2.910023 5.335182 4.272653 2.205727 5.316945 1.090661 2.246074 6.366748 3.126854 4.735619 6.341114 0.000000 0.989008 7.182844 5.589696 5.912766 3.260465 1.989109 4.428227 2.528428 4.699567 3.753015 3.927424 5.112894 5.392008 2.357562 3.298795 5.778818 4.644510 5.892803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7NO3</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="1.203588"
                                 y3="2.255252"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.072487"
                                 y3="-1.012847"
                                 z3="0.001232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.366783"
                                 y3="1.166715"
                                 z3="-0.001036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.140008"
                                 y3="-0.108114"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.698425"
                                 y3="-0.102008"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.680162"
                                 y3="0.93971"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.167343"
                                 y3="-1.448357"
                                 z3="-0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.063082"
                                 y3="0.644145"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.540029"
                                 y3="-1.750294"
                                 z3="-0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.715623"
                                 y3="0.26305"
                                 z3="-0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.490612"
                                 y3="-0.698661"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.768701"
                                 y3="-0.604367"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.439681"
                                 y3="-2.266717"
                                 z3="-0.000876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.799596"
                                 y3="1.457417"
                                 z3="0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.953538"
                                 y3="1.333916"
                                 z3="-0.000631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.874388"
                                 y3="-2.792096"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.561986"
                                 y3="-0.924862"
                                 z3="0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.732258"
                                 y3="-1.694418"
                                 z3="0.000442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.943695"
                                 y3="2.911284"
                                 z3="0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1265899 0.4615781 0.3792595</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= 3741 NPrTT= 19579 LenC2= 3449 LenP2D= 12218.</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= 134 RedAO= T EigKep= 7.14D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-588.334660375998</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.442726153073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108065777075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.595255744969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152529591896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.004093442031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.591162302938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.290353832670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.286260390638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.624612745845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334258913175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.645136252476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020523506631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646558301204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001422048728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646874857050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316555846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646896589933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021732882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871496700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025093232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646868453896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003042805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871568107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003114211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871851850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871862374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871867254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871867590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871867625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.646871867621</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">-588.646871868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.859905293508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.629179846219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.279823714972e+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=42214939.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74284 IEndB=       74284 NGot=   939524096 MDV=   898539278</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539278 LenY=   898520881</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523768 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=42146461.</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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 9.80D+02 2.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 3.54D+02 4.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 1.63D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 1.31D-03 4.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 2.36D-07 5.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 2.14D-11 7.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.70D-15 4.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 290 with 60 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 123.59 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">212.227 5.063 118.278 0.000 -0.006 40.258</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">474.750 42.962 305.037 -0.022 -0.069 57.103</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">PT566.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T01:37:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.82425 -18.78550 -18.78485 -14.19681 -10.00287 -9.96236 -9.94976 -9.94644 -9.94173 -9.93918 -9.93857 -9.93087 -1.09234 -1.00449 -0.93674 -0.81132 -0.77170 -0.72107 -0.70352 -0.64328 -0.60128 -0.56725 -0.52270 -0.51698 -0.48159 -0.46946 -0.45363 -0.44936 -0.42601 -0.42113 -0.40903 -0.39306 -0.37845 -0.36695 -0.33803 -0.32465 -0.32441 -0.30137 -0.25320 -0.24456 -0.24318 -0.22402 -0.22330</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.13576 -0.07554 -0.05541 -0.00850 0.00699 0.06064 0.07955 0.08922 0.08953 0.11138 0.11965 0.12804 0.14780 0.15497 0.17573 0.19338 0.20409 0.21901 0.23187 0.23864 0.25072 0.27008 0.28120 0.28573 0.29862 0.30273 0.31334 0.32711 0.34069 0.34861 0.35248 0.36510 0.37039 0.38368 0.39265 0.40713 0.41584 0.41771 0.43095 0.45939 0.47192 0.48669 0.52168 0.52194 0.53118 0.55323 0.57376 0.59429 0.62133 0.62664 0.65145 0.66755 0.69824 0.70595 0.70952 0.71985 0.72833 0.77967 0.81387 0.83204 0.85661 0.88637 0.90784 0.93226 0.94940 0.97568 1.03814 1.07912 1.10355 1.12702 1.15014 1.21477 1.29820 1.36842 1.38109 1.43868 1.54845 1.68848 1.73645 22.22931 22.46007 22.52325 22.54520 22.62071 22.64462 22.69902 22.74579 31.30973 41.46011 41.48734 41.55488</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.432975 -0.225401 -0.230494 0.097182 0.325682 0.178385 -0.339287 -0.390325 -0.252279 -0.226316 -0.193827 -0.196393 0.232401 0.227621 0.311609 0.238016 0.237540 0.268790 0.370071</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.062903 -0.225401 -0.230494 0.097182 0.325682 0.178385 -0.106886 -0.162704 -0.014263 0.085292 0.043713 0.072398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.33241593e+00 -7.35046724e-02 2.31795665e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12226772e+02 5.06347476e+00 1.18278444e+02 -2.97125348e-04 -6.07835258e-03 4.02583826e+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">0.0010 0.0012 0.0013 3.8448 4.9049 13.1673 38.4475 82.5974 97.7615</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="51">38.4049 82.5962 97.7592 148.3400 202.7789 242.6149 272.8263 305.7358 385.3430 455.6246 459.0504 497.3747 533.7712 555.6304 592.9031 659.5276 674.0836 741.7989 759.0487 789.1961 849.1783 854.0345 854.9664 938.3465 942.6479 981.6363 1021.6439 1040.8424 1073.7082 1145.8896 1175.1552 1200.4136 1220.0139 1239.5882 1263.2895 1295.2428 1319.1933 1380.9220 1396.3826 1445.3029 1491.7478 1590.0606 1611.9883 1629.7481 3123.1482 3142.2738 3144.8803 3154.1634 3175.1111 3200.4506 3588.0025</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">8.3057 5.6046 7.0110 3.3522 4.0971 8.6042 7.6248 3.2425 1.1107 4.9236 2.8450 6.6280 3.2989 5.8582 7.1482 5.4301 8.6561 3.8482 1.2909 6.2025 1.4523 1.7930 5.0820 5.7117 1.3805 1.3405 1.2290 2.1452 2.2960 1.3619 1.1092 1.8674 2.5355 1.7803 3.0019 1.9317 1.3532 4.8946 6.4707 2.5704 2.5402 6.1938 6.4783 5.7711 1.0889 1.0875 1.0893 1.0940 1.1005 1.0945 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0072 0.0225 0.0395 0.0435 0.0993 0.2984 0.3344 0.1786 0.0972 0.6022 0.3532 0.9660 0.5538 1.0656 1.4805 1.3916 2.3174 1.2476 0.4382 2.2761 0.6170 0.7705 2.1887 2.9631 0.7227 0.7610 0.7558 1.3693 1.5595 1.0536 0.9025 1.5854 2.2235 1.6118 2.8227 1.9094 1.3875 5.4993 7.4338 3.1635 3.3305 9.2264 9.9182 9.0313 6.2580 6.3266 6.3476 6.4125 6.5366 6.6055 8.0878</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.0739 0.0012 1.0297 2.4216 0.0133 0.3948 4.7931 7.5497 145.3365 10.0317 9.9640 1.2550 2.9672 3.2122 21.4183 0.0192 5.9862 0.0063 103.3250 19.3085 4.9691 26.4778 6.5530 29.0646 0.4430 0.6234 43.0596 1.1897 102.5038 92.9188 34.4649 204.7467 265.4118 10.0416 106.7594 7.3317 48.8621 85.9580 64.5228 59.1310 15.5402 9.1038 69.1110 172.7649 11.9745 0.4859 5.6519 14.5421 18.1629 9.2904 55.7482</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 0.20 0.00 0.00 0.41 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.31 0.00 0.00 0.22 0.00 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.00 0.36 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.21 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 -0.36 0.00 0.00 0.39 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 0.50 0.00 0.00 -0.24 0.00 0.00 0.03 -0.26 -0.11 0.00 -0.15 0.25 0.00 0.24 0.12 0.00 0.01 0.07 0.00 0.01 -0.16 0.00 -0.10 -0.06 0.00 0.15 -0.11 0.00 -0.07 0.10 0.00 0.19 0.04 0.00 0.01 -0.22 0.00 0.07 0.15 0.00 -0.05 -0.15 0.00 0.23 -0.18 0.00 -0.16 0.18 0.00 0.01 -0.22 0.00 0.31 0.08 0.00 0.10 0.26 0.00 -0.19 -0.15 0.00 -0.33 -0.02 0.00 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 0.24 0.00 0.00 -0.15 0.00 0.00 0.35 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 -0.74 0.00 0.00 0.06 0.00 0.00 0.25 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 -0.55 0.00 0.00 0.42 0.00 0.00 -0.02 0.00 0.00 0.34 0.00 0.00 0.26 -0.08 0.11 0.00 0.12 0.02 0.00 0.46 -0.06 0.00 0.23 -0.11 0.00 -0.07 0.11 0.00 -0.08 0.10 0.00 -0.22 0.08 0.00 -0.11 -0.01 0.00 -0.26 -0.02 0.00 -0.02 0.00 0.00 -0.23 -0.05 0.00 0.14 -0.17 0.00 -0.29 0.15 0.00 -0.03 -0.08 0.00 -0.20 -0.04 0.00 -0.31 -0.03 0.00 -0.24 -0.11 0.00 0.20 -0.16 0.00 -0.08 0.10 0.00 0.35 0.18 0.00 -0.34 0.09 0.00 0.10 -0.09 0.00 -0.13 -0.13 0.00 -0.02 0.10 0.00 0.05 0.08 0.00 0.04 0.11 0.00 0.05 0.00 0.00 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               <property>
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                        <array dataType="xsd:double" id="a1.37" size="3">0.000119860 0.000087893 -0.000001029</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.143815"
                        y3="0.980263"
                        z3="0.035891"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.439995"
                        y3="-1.199766"
                        z3="0.0109"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.21214"
                        y3="0.074837"
                        z3="0.020212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.626167"
                        y3="0.065723"
                        z3="-0.010109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.606996"
                        y3="-0.976736"
                        z3="-0.025605"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.096208"
                        y3="1.411663"
                        z3="-0.00339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.990125"
                        y3="-0.682266"
                        z3="-0.033882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.469109"
                        y3="1.712513"
                        z3="-0.011544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.788147"
                        y3="-0.298214"
                        z3="-0.002037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.418776"
                        y3="0.660164"
                        z3="-0.026837"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.840456"
                        y3="0.569999"
                        z3="0.013361"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.369258"
                        y3="2.230571"
                        z3="0.008375"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.725931"
                        y3="-1.496093"
                        z3="-0.04573"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.026962"
                        y3="-1.368857"
                        z3="-0.008895"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.804338"
                        y3="2.754021"
                        z3="-0.006102"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.49031"
                        y3="0.885516"
                        z3="-0.033268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.803088"
                        y3="1.659984"
                        z3="0.02217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.868858"
                        y3="-2.94846"
                        z3="-0.042542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,8,10,12,5,6,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s5;s8s9;s4s10;s7;s8;s10;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
