<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278359</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-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="1.01266"
                        y3="1.07296"
                        z3="-0.13173"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.91495"
                        y3="2.20297"
                        z3="-0.23253"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.44472"
                        y3="-0.9272"
                        z3="1.61743"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.51389"
                        y3="-0.32825"
                        z3="-0.15881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28253"
                        y3="-1.18962"
                        z3="-0.5468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.94264"
                        y3="-0.27116"
                        z3="-0.41118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.60812"
                        y3="-0.32313"
                        z3="-1.21021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.01909"
                        y3="-0.60274"
                        z3="1.24657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35263"
                        y3="1.14637"
                        z3="-0.24151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77994"
                        y3="-0.62642"
                        z3="0.72267"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2063"
                        y3="-2.08956"
                        z3="0.09159"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.37071"
                        y3="-1.57372"
                        z3="-1.57963"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.56594"
                        y3="-0.28479"
                        z3="-1.3479"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.07737"
                        y3="-1.30711"
                        z3="-1.3189"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.23123"
                        y3="-0.01115"
                        z3="-2.19319"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.40048"
                        y3="0.39508"
                        z3="-0.9486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.54773"
                        y3="-1.55974"
                        z3="1.31583"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7162"
                        y3="0.18457"
                        z3="1.57248"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.20483"
                        y3="-0.61217"
                        z3="1.98371"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C7H9NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</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/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/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-15142.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=000278359.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">000278359</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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 2 0 0 0 0 0 0 0 1 1 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 9 9 10 5 7 8 6 11 12 9 10 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4884 1.3717 1.197 1.1546 1.552 1.5175 1.5184 1.5372 1.106 1.1055 1.5448 1.4536 1.1252 1.0956 1.098 1.101 1.0955 1.1009 1.0984</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="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 1 1 1 5 5 7 4 4 4 6 6 11 5 5 5 9 9 10 4 4 4 14 14 15 4 4 4 17 17 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">9 5 7 8 7 8 8 6 11 12 11 12 12 9 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">112.5889 105.0619 104.6108 105.39 113.6258 113.2669 113.7009 106.1813 111.2224 111.2915 112.3533 110.7077 105.1923 104.688 112.4504 111.1499 111.0144 108.3079 109.1066 111.9973 111.9454 110.887 108.2638 107.5309 105.9271 112.1472 110.8166 112.0885 107.4845 107.927 106.0744 120.9474 109.8676 129.1558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1076</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0114</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 9 9 4 4 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 4 4 4 11 11 11 12 12 12 5 5 10 10 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">4 4 4 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 7 8 2 6 6 11 12 6 11 12 6 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 10 13 9 10 13 9 10 13 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">9.3068 129.2434 -110.5845 179.7847 -2.0091 -12.6429 -135.1563 107.9039 -126.3987 111.0879 -5.8519 101.8682 -20.6451 -137.5849 179.0952 -59.0903 58.971 -66.8792 54.9352 172.9965 64.6416 -173.5439 -55.4827 -171.7242 -51.6062 66.6866 73.9614 -165.9206 -47.6277 -57.7347 62.3833 -179.3239 11.4714 -109.1542 128.1891 133.2655 12.6399 -110.0167 -109.4524 129.922 7.2654 -6.2186 171.7973 115.3559 -66.6282 -124.8788 53.1372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</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= 3081 NPrTT= 15813 LenC2= 2984 LenP2D= 10999.</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= 118 RedAO= T EigKep= 2.75D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 12 out of a maximum of 112</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">0.00317 0.00444 0.00530 0.00689 0.02373 0.03758 0.03902 0.04490 0.05179 0.05522 0.05616 0.05719 0.05777 0.05788 0.06670 0.07042 0.07403 0.07832 0.08448 0.09294 0.09848 0.13541 0.14837 0.15456 0.15858 0.15995 0.16014 0.16100 0.16157 0.18637 0.23027 0.24771 0.26809 0.27547 0.29329 0.30128 0.31097 0.31228 0.32866 0.33144 0.33326 0.33590 0.33733 0.33920 0.33963 0.34182 0.34419 0.37733 0.48614 0.99498 1.26351</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.25852800D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00159510 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.88313 2.63718 2.33757 2.25490 2.94731 2.89387 2.90645 2.93651 2.08042 2.08604 2.96273 2.78259 2.08680 2.08836 2.08527 2.08445 2.08817 2.08446 2.08586 1.94554 1.80041 1.85333 1.87067 1.97813 1.97958 1.96555 1.82984 1.94965 1.91609 1.97127 1.90064 1.89511 1.80573 1.99034 1.96416 1.93807 1.87882 1.88364 1.91897 1.93590 1.93075 1.89599 1.89021 1.89094 1.91925 1.91894 1.95431 1.89216 1.88864 1.88912 2.16112 1.90275 2.21894 3.14169 3.12619 0.35019 2.43478 -1.74367 3.10320 -0.06591 -0.48683 -2.62757 1.55232 -2.48300 1.65944 -0.44385 1.53051 -0.61023 -2.71353 -3.07591 -0.97850 1.12033 -1.11167 0.98574 3.08457 1.16505 -3.02073 -0.92190 -3.06028 -0.97814 1.12258 1.24760 -2.95344 -0.85272 -1.02838 1.05377 -3.12870 0.45045 -1.65674 2.47334 2.57711 0.46993 -1.68318 -1.59928 2.57672 0.42361 -0.24752 2.86540 1.89474 -1.27553 -2.33011 0.78280</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00013 0.00010 -0.00003 -0.00006 -0.00002 0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00013 0.00006 0.00000 -0.00003 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00007 0.00001 -0.00005 -0.00003 0.00009 -0.00007 0.00002 0.00007 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00023 0.00006 -0.00007 0.00009 0.00000 0.00004 -0.00011 0.00029 0.00015 -0.00017 0.00009 -0.00016 -0.00021 0.00011 0.00001 -0.00009 0.00009 0.00003 -0.00013 0.00012 0.00000 0.00000 0.00001 -0.00004 -0.00009 0.00011 -0.00001 0.00008 -0.00006 -0.00003 -0.00011 0.00003 0.00002 -0.00003 0.00044 0.00066 -0.00081 -0.00081 -0.00093 -0.00026 0.00008 0.00118 0.00079 0.00107 0.00123 0.00084 0.00112 0.00134 0.00095 0.00123 -0.00027 -0.00018 -0.00030 -0.00024 -0.00015 -0.00026 -0.00028 -0.00019 -0.00030 -0.00004 -0.00005 -0.00014 -0.00020 -0.00020 -0.00029 -0.00014 -0.00014 -0.00023 -0.00111 -0.00130 -0.00105 -0.00068 -0.00087 -0.00062 -0.00099 -0.00118 -0.00093 0.00067 0.00102 0.00079 0.00115 0.00070 0.00106</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">0.00045 0.00020 -0.00002 0.00001 -0.00020 0.00014 -0.00004 -0.00003 0.00005 -0.00009 -0.00016 -0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00006 -0.00003 0.00002 0.00000 0.00000 -0.00022 -0.00024 0.00038 0.00005 0.00006 -0.00028 0.00043 -0.00019 0.00006 -0.00006 0.00015 -0.00009 0.00013 -0.00021 -0.00007 0.00009 -0.00006 -0.00015 0.00013 -0.00002 0.00007 0.00003 0.00016 -0.00007 -0.00003 -0.00009 -0.00002 0.00005 -0.00004 -0.00012 0.00016 0.00080 0.00009 -0.00067 -0.00095 -0.00101 0.00082 0.00078 0.00030 0.00065 0.00062 0.00041 0.00076 0.00073 0.00021 0.00056 0.00053 0.00187 0.00171 0.00174 0.00174 0.00159 0.00162 0.00211 0.00195 0.00198 0.00202 0.00197 0.00196 0.00196 0.00191 0.00190 0.00191 0.00186 0.00185 0.00020 0.00041 0.00025 -0.00022 -0.00001 -0.00016 -0.00037 -0.00016 -0.00031 -0.00055 -0.00059 -0.00068 -0.00071 -0.00074 -0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00039 0.00021 -0.00007 -0.00002 -0.00011 0.00007 -0.00002 0.00004 0.00007 -0.00008 -0.00013 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00003 -0.00004 0.00024 0.00006 -0.00007 -0.00013 -0.00024 0.00042 -0.00006 0.00035 -0.00013 0.00026 -0.00009 -0.00009 -0.00027 0.00025 -0.00007 0.00004 -0.00012 -0.00004 -0.00004 0.00006 -0.00014 0.00013 -0.00001 0.00002 -0.00006 0.00027 -0.00008 0.00005 -0.00014 -0.00005 -0.00007 -0.00001 -0.00011 0.00013 0.00123 0.00075 -0.00148 -0.00175 -0.00193 0.00056 0.00086 0.00148 0.00144 0.00169 0.00164 0.00160 0.00185 0.00155 0.00152 0.00176 0.00159 0.00153 0.00144 0.00150 0.00144 0.00135 0.00183 0.00177 0.00168 0.00198 0.00192 0.00182 0.00176 0.00171 0.00161 0.00177 0.00172 0.00161 -0.00091 -0.00089 -0.00080 -0.00090 -0.00087 -0.00079 -0.00136 -0.00134 -0.00125 0.00011 0.00043 0.00012 0.00043 -0.00003 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.88352 2.63739 2.33750 2.25488 2.94720 2.89394 2.90643 2.93655 2.08048 2.08596 2.96260 2.78254 2.08679 2.08839 2.08526 2.08446 2.08821 2.08443 2.08582 1.94578 1.80047 1.85325 1.87054 1.97789 1.98000 1.96549 1.83019 1.94952 1.91636 1.97118 1.90055 1.89485 1.80599 1.99026 1.96420 1.93795 1.87878 1.88360 1.91903 1.93576 1.93088 1.89598 1.89024 1.89088 1.91953 1.91886 1.95437 1.89202 1.88859 1.88905 2.16111 1.90264 2.21907 3.14293 3.12694 0.34872 2.43303 -1.74560 3.10376 -0.06504 -0.48535 -2.62613 1.55400 -2.48136 1.66105 -0.44200 1.53206 -0.60871 -2.71177 -3.07431 -0.97697 1.12178 -1.11017 0.98717 3.08592 1.16688 -3.01897 -0.92022 -3.05831 -0.97622 1.12440 1.24937 -2.95173 -0.85111 -1.02661 1.05548 -3.12709 0.44953 -1.65763 2.47254 2.57622 0.46906 -1.68397 -1.60064 2.57538 0.42236 -0.24740 2.86583 1.89486 -1.27509 -2.33014 0.78309</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">0.000129 0.000030 0.007092 0.001595</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">-4.619611e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 9 9 10 5 7 8 6 11 12 9 10 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.5257 1.3955 1.237 1.1932 1.5597 1.5314 1.538 1.5539 1.1009 1.1039 1.5678 1.4725 1.1043 1.1051 1.1035 1.103 1.105 1.103 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 1 1 1 5 5 7 4 4 4 6 6 11 5 5 5 9 9 10 4 4 4 14 14 15 4 4 4 17 17 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">9 5 7 8 7 8 8 6 11 12 11 12 12 9 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">111.4712 103.1559 106.1878 107.1815 113.3383 113.4213 112.6177 104.8423 111.7066 109.7839 112.9455 108.8987 108.5821 103.461 114.038 112.5383 111.0431 107.6484 107.9248 109.9489 110.919 110.624 108.632 108.3013 108.3429 109.9652 109.947 111.9738 108.413 108.2109 108.2383 123.8229 109.0196 127.1361</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0057</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 9 9 4 4 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 4 4 4 11 11 11 12 12 12 5 5 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 4 4 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">5 7 8 2 6 6 11 12 6 11 12 6 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 10 13 9 10 13 9 10 13 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">20.0647 139.5029 -99.905 177.8004 -3.7763 -27.8933 -150.5487 88.9412 -142.2654 95.0792 -25.4309 87.6918 -34.9636 -155.4737 -176.2364 -56.0639 64.1904 -63.694 56.4785 176.7328 66.7522 -173.0753 -52.821 -175.3412 -56.0431 64.3189 71.4824 -169.2195 -48.8574 -58.9217 60.3764 -179.2615 25.8087 -94.924 141.7118 147.6578 26.9251 -96.4391 -91.6321 147.6352 24.271 -14.1818 164.1752 108.5608 -73.0823 -133.5056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0|-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="1.012662"
                                 y3="1.072959"
                                 z3="-0.13173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.914949"
                                 y3="2.202972"
                                 z3="-0.23253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.444721"
                                 y3="-0.927203"
                                 z3="1.617429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.513885"
                                 y3="-0.328245"
                                 z3="-0.158807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.282527"
                                 y3="-1.189622"
                                 z3="-0.546795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.942642"
                                 y3="-0.271157"
                                 z3="-0.411183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.608116"
                                 y3="-0.323125"
                                 z3="-1.210209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.019086"
                                 y3="-0.602742"
                                 z3="1.246574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.352633"
                                 y3="1.146369"
                                 z3="-0.241513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.779939"
                                 y3="-0.626415"
                                 z3="0.722674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.206299"
                                 y3="-2.089561"
                                 z3="0.091592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.370711"
                                 y3="-1.573717"
                                 z3="-1.579626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.565939"
                                 y3="-0.284789"
                                 z3="-1.347903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.077367"
                                 y3="-1.307107"
                                 z3="-1.318901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.231233"
                                 y3="-0.011151"
                                 z3="-2.193191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.400479"
                                 y3="0.395078"
                                 z3="-0.948597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.547732"
                                 y3="-1.559741"
                                 z3="1.315832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.716199"
                                 y3="0.184569"
                                 z3="1.572475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.204827"
                                 y3="-0.612173"
                                 z3="1.983707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0263967 1.1084160 0.8953244</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.06048 -0.02115 -0.01471 0.03135 0.06486 0.07504 0.07762 0.09620 0.10243 0.10569 0.11184 0.12878 0.14491 0.15431 0.16563 0.17499 0.18426 0.19345 0.20348 0.21138 0.22288 0.23736 0.27432 0.27801 0.29359 0.30367 0.31398 0.32989 0.33602 0.34152 0.34781 0.37356 0.38461 0.39637 0.40691 0.41300 0.45122 0.46602 0.48001 0.48677 0.51932 0.55416 0.56492 0.59576 0.63579 0.64870 0.70726 0.77454 0.78606 0.80770 0.82314 0.86450 0.89176 0.90876 0.92894 0.94881 0.97844 1.00183 1.03570 1.06510 1.07793 1.10368 1.11058 1.12603 1.21557 1.25129 1.25839 1.34038 1.37684 1.63376 1.72558 22.35029 22.46101 22.48852 22.59556 22.61895 22.63515 22.63976 31.48335 41.49401 41.53292</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.13241 0.85922 0.95599 0.89386 1.06420 1.10676 1.25259 0.20021 0.29440 0.45085 1.13247 0.85918 0.97993 0.82141 1.25952 1.13248 1.01405 0.38002 0.22535 0.34383 1.16037 0.82963 0.95029 0.72926 0.91009 0.84287 0.98808 0.17958 0.20268 0.17069 1.17452 0.81392 0.75700 0.43319 0.88741 0.68569 0.92679 -0.02158 -0.01887 -0.00655 1.17425 0.81416 0.72282 0.68351 0.82952 0.90256 0.94858 0.04492 0.16658 0.26282 1.17421 0.81413 0.72720 0.61026 0.90165 0.88044 0.89893 0.07235 0.03317 0.14760 1.17420 0.81427 0.72740 0.69121 0.90153 0.93655 0.89754 0.18153 0.22959 0.17637 1.17420 0.81427 0.72711 0.68972 0.93037 0.93696 0.86917 0.22264 0.22861 0.12439 1.17453 0.81397 0.80210 0.23259 0.81457 0.91627 0.75598 0.09311 0.08952 0.15062 1.17456 0.81376 0.78092 0.28939 0.85348 0.81464 0.89225 0.18412 0.21646 0.15446 0.50950 0.22980 0.51260 0.22686 0.49527 0.20645 0.51165 0.26745 0.51139 0.25622 0.50892 0.24555 0.51148 0.26646 0.50839 0.24370 0.51151 0.24843</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8727 -3.8288 -2.9349</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1864</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.5335 -67.3225 -59.3444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3465 7.0448 3.4933</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5333 -4.2557 3.7224 -2.3465 7.0448 3.4933</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1472 -14.9622 -20.8090 -1.9114 5.1549 -21.5573 -0.1935 7.7889 -3.5256 -7.5404</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1067.1843 -492.9560 -366.4779 1.2235 146.3628 27.0984 45.8689 123.7660 49.7955 -263.3257 -259.3825 -137.5743 34.0857 37.8962 -5.7442</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="0.991303"
                                 y3="1.127079"
                                 z3="-0.301576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.061107"
                                 y3="2.215396"
                                 z3="-0.352733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.077284"
                                 y3="-0.963927"
                                 z3="1.968343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.506449"
                                 y3="-0.30659"
                                 z3="-0.218298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.292344"
                                 y3="-1.149527"
                                 z3="-0.716211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.957191"
                                 y3="-0.298364"
                                 z3="-0.357185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.718857"
                                 y3="-0.379452"
                                 z3="-1.15096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.873859"
                                 y3="-0.572702"
                                 z3="1.251304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.403403"
                                 y3="1.168068"
                                 z3="-0.32675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.577156"
                                 y3="-0.656221"
                                 z3="0.929586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.276102"
                                 y3="-2.15031"
                                 z3="-0.257767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.342759"
                                 y3="-1.265719"
                                 z3="-1.812803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.738976"
                                 y3="-0.344908"
                                 z3="-1.135708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.102757"
                                 y3="-1.415002"
                                 z3="-1.190094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.44879"
                                 y3="-0.064697"
                                 z3="-2.173531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.528087"
                                 y3="0.276476"
                                 z3="-0.788187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.331827"
                                 y3="-1.57344"
                                 z3="1.35047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.601628"
                                 y3="0.179557"
                                 z3="1.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.990655"
                                 y3="-0.530519"
                                 z3="1.911999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.323669 0.000000 4.352133 4.065477 0.000000 1.525686 3.601504 4.249309 0.000000 2.417312 3.645086 3.585584 1.559651 0.000000 2.414872 2.515910 2.665646 2.467565 1.553935 0.000000 2.444489 4.653872 5.751054 1.531372 2.582632 3.761646 0.000000 2.465683 4.354360 4.034691 1.538029 2.589407 3.267620 2.553867 0.000000 1.395535 1.236991 3.551723 2.415349 2.450916 1.567810 3.580872 3.272072 0.000000 3.360491 3.186979 1.193242 3.308852 2.539100 1.472481 4.781318 3.466985 2.506812 0.000000 3.354803 4.566895 3.449854 2.216892 1.100909 2.227240 3.146551 2.705359 3.387937 2.660201 0.000000 2.903428 4.027506 4.499417 2.194664 1.103883 2.178180 2.620944 3.494752 2.947614 3.402684 1.790275 0.000000 3.212000 2.761831 3.183202 3.372816 2.224781 1.104288 4.457992 4.336161 2.174227 2.094885 2.844432 2.374862 0.000000 3.421970 5.587372 6.083751 2.172824 2.862423 4.292295 1.105113 2.860085 4.439681 5.193302 3.065924 2.833310 4.958874 0.000000 2.654960 4.564374 6.200732 2.183908 2.819734 3.867094 1.103475 3.509716 3.614597 5.117370 3.569385 2.451111 4.323538 1.793918 0.000000 2.719483 5.000973 6.368457 2.179854 3.536764 4.542458 1.103041 2.759909 4.057644 5.466642 4.092193 3.684361 5.314964 1.789841 1.788982 0.000000 3.437887 5.363598 4.493721 2.178805 2.934342 3.919125 2.798670 1.105010 4.220239 4.037150 2.673052 3.749318 4.925628 2.659681 3.835175 3.070356 0.000000 2.665456 4.622888 4.830724 2.177104 3.530059 4.089233 2.809042 1.103047 3.703704 4.313863 3.779606 4.339867 5.157201 3.251927 3.783917 2.562868 1.791022 0.000000 2.765419 4.108380 3.098913 2.203259 2.788959 2.999532 3.520116 1.103788 3.136971 2.752197 2.800391 3.851550 4.095589 3.855680 4.362878 3.792204 1.789342 1.788061 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8887874 1.1487305 0.8957732</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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3081 NPrTT= 15813 LenC2= 2987 LenP2D= 10990.</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= 118 RedAO= T EigKep= 2.99D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 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">-476.463233271392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.537801493403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074568222010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.595993536093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058192042691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.226514469629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.369479066464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.686438859184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.459924389554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.712697555005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026258695822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713196741578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499186573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713256925841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060184263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713272695776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015769935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713274356880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001661105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352306863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077949983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352443560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352434757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352458794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352465479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352465641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352465670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.713352465662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-476.713352466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.750085733735e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.164677207394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.868523579536e+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=25692422.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61776 IEndB=       61776 NGot=   402653184 MDV=   377940678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   377940678 LenY=   377926313</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.52365721e+00 -1.50637285e+00 -1.15466087e+00</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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011053860 0.002548846 0.000475347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041446978 0.056459334 0.000220484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049583941 -0.022797556 0.067747405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004504309 -0.001323268 -0.000487933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003795400 -0.018287533 -0.005804575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007489613 -0.004117978 -0.014623208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009977272 0.001547278 -0.004616833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005645951 0.000371878 0.010458873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020960435 -0.034371826 -0.002994184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039623876 0.021506255 -0.060059601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317390 0.003547751 0.000603907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642194 0.003916547 -0.000075329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004835842 0.002192211 0.011337496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220333 -0.006365157 0.000258585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292242 -0.000361622 -0.003207360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001280999 0.000856087 0.003100436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919017 -0.006073093 -0.001424629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143353 0.001854354 -0.002098811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005107457 -0.001102508 0.001189929</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067747405</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019276599</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724253187832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724308964528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055776696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724309081883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724309517953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341371123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031853170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341013488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000357635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341453715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341465938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341477715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341478318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341478399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724341478411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-476.724341478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.744215430112e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.154769168065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.822814108584e+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=25692076.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61776 IEndB=       61776 NGot=   402653184 MDV=   377940678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   377940678 LenY=   377926313</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-18.823123 -18.781010 -14.033224 -10.052566 -10.002228 -9.985978 -9.968408 -9.947510 -9.914618 -9.911668 -1.026571 -0.961422 -0.855919 -0.781482 -0.746180 -0.653868 -0.640768 -0.575701 -0.540218 -0.507634 -0.462702 -0.434750 -0.430414 -0.407079 -0.401263 -0.392990 -0.370797 -0.366809 -0.356523 -0.347617 -0.334937 -0.327497 -0.315544 -0.307661 -0.303117 -0.272097 -0.244747 -0.072087 -0.033971 -0.025938 0.021283 0.057172 0.065590 0.079888 0.091808 0.095185 0.105236 0.109009 0.129804 0.143984 0.145686 0.158477 0.166861 0.180571 0.187733 0.198682 0.208765 0.222149 0.230077 0.259143 0.270305 0.287770 0.299294 0.305348 0.325139 0.327416 0.344423 0.348427 0.359222 0.377293 0.385633 0.398393 0.411865 0.461021 0.462040 0.466352 0.484471 0.499646 0.528484 0.540888 0.599848 0.645492 0.652111 0.698371 0.765317 0.775635 0.793042 0.833214 0.857383 0.865616 0.905791 0.916575 0.946856 0.971011 0.995308 1.045491 1.077178 1.086122 1.102852 1.125338 1.140100 1.216044 1.236510 1.249623 1.341021 1.352255 1.634270 1.731416 22.343246 22.458477 22.482293 22.584099 22.611721 22.616124 22.627148 31.471166 41.487905 41.532524</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">29.115375 29.116766 22.047826 15.956820 15.961407 15.956613 15.949076 15.956149 15.955542 15.955531 2.467516 2.723493 2.201532 1.626443 1.557973 1.347968 1.475141 1.883459 1.544130 1.251984 1.306508 1.191846 1.586504 1.166899 1.552646 1.718093 1.571155 1.287880 1.191387 1.489589 1.397670 1.726425 1.925964 1.805657 1.492434 2.371233 2.378136 2.257989 1.799637 1.918937 2.159174 1.647634 1.166724 1.305297 1.596330 1.248071 1.458203 1.144510 1.257211 1.141053 1.101573 1.287072 1.195253 1.729455 1.365979 1.345576 1.128724 1.863875 1.478061 1.578058 1.713392 2.053948 1.438959 1.671932 1.558411 1.948797 1.789769 1.747473 1.951186 2.104828 2.294138 2.233572 1.853324 1.621173 1.905851 1.638715 2.030861 2.625813 1.831895 2.548163 2.077354 2.040993 1.931016 2.303516 2.932419 3.028754 2.700288 2.725909 3.102178 3.226186 2.870989 3.025333 3.094047 3.139681 3.075377 2.709114 2.714323 2.763020 2.663858 2.803657 2.825694 2.833759 2.795288 3.017292 3.632309 2.967007 5.097821 5.373508 57.410936 57.415515 57.406457 57.398701 57.393028 57.378658 57.389607 80.060553 105.848818 105.841041</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.744215430112D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT873.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:03:44.000+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 N C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.210483 -0.148219 0.036449 0.368474 -0.549731 -0.259934 -0.730195 -0.717450 0.156744 -0.174027 0.260707 0.260540 0.298280 0.220900 0.232387 0.245536 0.222056 0.247905 0.240060</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="32">-9.98598 -9.96841 -9.94751 -9.91462 -9.91167 -1.02657 -0.96142 -0.85592 -0.78148 -0.74618 -0.65387 -0.64077 -0.57570 -0.54022 -0.50763 -0.46270 -0.43475 -0.43041 -0.40708 -0.40126 -0.39299 -0.37080 -0.36681 -0.35652 -0.34762 -0.33494 -0.32750 -0.31554 -0.30766 -0.30312 -0.27210 -0.24475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.07209 -0.03397 -0.02594 0.02128 0.05717 0.06559 0.07989 0.09181 0.09518 0.10524 0.10901 0.12980 0.14398 0.14569 0.15848 0.16686 0.18057 0.18773 0.19868 0.20876 0.22215 0.23008 0.25914 0.27031 0.28777 0.29929 0.30535 0.32514 0.32742 0.34442 0.34843 0.35922 0.37729 0.38563 0.39839 0.41187 0.46102 0.46204 0.46635 0.48447 0.49965 0.52848 0.54089 0.59985 0.64549 0.65211 0.69837 0.76532 0.77563 0.79304 0.83321 0.85738 0.86562 0.90579 0.91658 0.94686 0.97101 0.99531 1.04549 1.07718 1.08612 1.10285 1.12534 1.14010 1.21604 1.23651 1.24962 1.34102 1.35226 1.63427 1.73142 22.34325 22.45848 22.48229 22.58410 22.61172 22.61612 22.62715 31.47117 41.48791 41.53252</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-18.82312 -18.78101 -14.03322 -10.05257 -10.00223 -9.98598 -9.96841 -9.94751 -9.91462 -9.91167 -1.02657 -0.96142 -0.85592 -0.78148 -0.74618 -0.65387 -0.64077 -0.57570 -0.54022 -0.50763 -0.46270 -0.43475 -0.43041 -0.40708 -0.40126 -0.39299 -0.37080 -0.36681 -0.35652 -0.34762 -0.33494 -0.32750 -0.31554 -0.30766 -0.30312 -0.27210 -0.24475 -0.07209 -0.03397 -0.02594 0.02128 0.05717 0.06559 0.07989 0.09181 0.09518 0.10524 0.10901 0.12980 0.14398 0.14569 0.15848 0.16686 0.18057 0.18773 0.19868 0.20876 0.22215 0.23008 0.25914 0.27031 0.28777 0.29929 0.30535 0.32514 0.32742 0.34442 0.34843 0.35922 0.37729 0.38563 0.39839 0.41187 0.46102 0.46204 0.46635 0.48447 0.49965 0.52848 0.54089 0.59985 0.64549 0.65211 0.69837 0.76532 0.77563 0.79304 0.83321 0.85738 0.86562 0.90579 0.91658 0.94686 0.97101 0.99531 1.04549 1.07718 1.08612 1.10285 1.12534 1.14010 1.21604 1.23651 1.24962 1.34102 1.35226 1.63427 1.73142 22.34325 22.45848 22.48229 22.58410 22.61172 22.61612 22.62715 31.47117 41.48791 41.53252</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   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">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">1.13248 0.85917 0.95906 0.90508 1.04614 1.10201 1.24572 0.20898 0.30772 0.45466 1.13256 0.85910 0.98357 0.84401 1.22827 1.13457 1.00655 0.37467 0.25737 0.35710 1.16047 0.82958 0.95668 0.75600 0.86123 0.83322 1.00566 0.20218 0.21786 0.17216 1.17460 0.81391 0.75536 0.46272 0.88398 0.66604 0.91739 -0.01842 0.00414 0.00466 1.17429 0.81417 0.72494 0.67682 0.82279 0.90986 0.93608 0.04321 0.18892 0.23035 1.17425 0.81411 0.72858 0.61469 0.91758 0.87020 0.87446 0.10229 0.04332 0.12619 1.17422 0.81429 0.72661 0.69832 0.88760 0.93128 0.90399 0.16757 0.21322 0.19159 1.17422 0.81429 0.72555 0.69692 0.93322 0.93066 0.85901 0.22689 0.21302 0.11783 1.17464 0.81400 0.80133 0.25971 0.80112 0.89909 0.73568 0.08454 0.08219 0.16224 1.17463 0.81380 0.78538 0.31917 0.81258 0.79842 0.90161 0.20163 0.21785 0.13017 0.51015 0.23430 0.51240 0.23201 0.50317 0.19649 0.50748 0.27539 0.50876 0.25811 0.50804 0.24996 0.50753 0.27534 0.50755 0.24717 0.50932 0.24149</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 N C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.221023 -0.177768 0.004960 0.335619 -0.521405 -0.265683 -0.708677 -0.691602 0.185459 -0.155234 0.255550 0.255592 0.300342 0.217138 0.233129 0.241999 0.217132 0.245284 0.249189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.43782742e+00 -1.56269519e+00 -1.18522635e+00</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">3.6546 -3.9720 -3.0125</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1813</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.0046 -67.7468 -61.7763</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6002 6.7682 4.8922</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1713 -4.5709 1.3996 -1.6002 6.7682 4.8922</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.8605 -16.1572 -28.9961 -2.6399 0.8623 -18.4897 0.8656 9.4723 -3.0164 -7.5182</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-967.5277 -500.0507 -445.0012 26.3167 144.3394 39.7108 62.8278 142.3610 70.0062 -254.4619 -259.2029 -154.1219 37.3505 41.9610 -4.0922</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">-476.7243415</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.347E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.329E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3577841,-3.3983775,1.0405934,-1.1897346,5.0319839,3.6372435</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H9N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4378274 -1.5626952 -1.1852263</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="0.99130306"
                        y3="1.12707868"
                        z3="-0.30157636">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000022508 0.000082278 0.000008931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015335 -0.000030571 0.000011559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029748 0.000037177 -0.000069228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020008 -0.000145976 0.000018174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000052684 0.000055878 -0.000021264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000060448 0.000050448 -0.000056080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007269 -0.000001975 -0.000003452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020316 0.000019680 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000157682 0.000054569 -0.000029215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000084948 -0.000065353 0.000062392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013964 -0.000028694 0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028803 -0.000013125 0.000043291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004423 0.000012532 0.000007413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003324 -0.000010531 -0.000012945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008438 0.000014547 0.000014645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008178 -0.000005868 -0.000002593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025668 -0.000000735 0.000033692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017551 -0.000008783 -0.000002626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000030692 -0.000015496 -0.000004595</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.06110705"
                        y3="2.21539586"
                        z3="-0.35273336"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.07728371"
                        y3="-0.96392698"
                        z3="1.96834344"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.50644881"
                        y3="-0.30659044"
                        z3="-0.21829788"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29234382"
                        y3="-1.14952708"
                        z3="-0.71621061"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95719077"
                        y3="-0.29836357"
                        z3="-0.35718527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.71885655"
                        y3="-0.37945189"
                        z3="-1.15095998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.87385918"
                        y3="-0.57270167"
                        z3="1.25130359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40340308"
                        y3="1.16806783"
                        z3="-0.32675022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.57715603"
                        y3="-0.65622137"
                        z3="0.92958621"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.276102"
                        y3="-2.15030952"
                        z3="-0.25776654"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.3427588"
                        y3="-1.26571866"
                        z3="-1.81280346"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.73897572"
                        y3="-0.34490793"
                        z3="-1.13570805"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.10275713"
                        y3="-1.41500186"
                        z3="-1.19009439"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.44879032"
                        y3="-0.06469685"
                        z3="-2.17353084"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.52808708"
                        y3="0.27647591"
                        z3="-0.78818741"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.33182679"
                        y3="-1.57344039"
                        z3="1.35047022"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.60162823"
                        y3="0.17955748"
                        z3="1.59940015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.99065461"
                        y3="-0.53051853"
                        z3="1.91199876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278359</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-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(C7H9NO2)]</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="0.9913"
                        y3="1.12708"
                        z3="-0.30158"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.06111"
                        y3="2.2154"
                        z3="-0.35273"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.07728"
                        y3="-0.96393"
                        z3="1.96834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.50645"
                        y3="-0.30659"
                        z3="-0.2183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29234"
                        y3="-1.14953"
                        z3="-0.71621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95719"
                        y3="-0.29836"
                        z3="-0.35719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.71886"
                        y3="-0.37945"
                        z3="-1.15096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.87386"
                        y3="-0.5727"
                        z3="1.2513"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4034"
                        y3="1.16807"
                        z3="-0.32675"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.57716"
                        y3="-0.65622"
                        z3="0.92959"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2761"
                        y3="-2.15031"
                        z3="-0.25777"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.34276"
                        y3="-1.26572"
                        z3="-1.8128"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.73898"
                        y3="-0.34491"
                        z3="-1.13571"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.10276"
                        y3="-1.4150"
                        z3="-1.19009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.44879"
                        y3="-0.0647"
                        z3="-2.17353"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.52809"
                        y3="0.27648"
                        z3="-0.78819"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.33183"
                        y3="-1.57344"
                        z3="1.35047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.60163"
                        y3="0.17956"
                        z3="1.5994"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.99066"
                        y3="-0.53052"
                        z3="1.9120"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C7H9NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</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/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/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-15780.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=000278359-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=3GB</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">000278359</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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 2 0 0 0 0 0 0 0 1 1 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">0.000179 0.000057 0.015711 0.005093</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.644918e-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">521.3418540017</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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="0.991303"
                                 y3="1.127079"
                                 z3="-0.301576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.061107"
                                 y3="2.215396"
                                 z3="-0.352733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.077284"
                                 y3="-0.963927"
                                 z3="1.968343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.506449"
                                 y3="-0.30659"
                                 z3="-0.218298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.292344"
                                 y3="-1.149527"
                                 z3="-0.716211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.957191"
                                 y3="-0.298364"
                                 z3="-0.357185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.718857"
                                 y3="-0.379452"
                                 z3="-1.15096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.873859"
                                 y3="-0.572702"
                                 z3="1.251304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.403403"
                                 y3="1.168068"
                                 z3="-0.32675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.577156"
                                 y3="-0.656221"
                                 z3="0.929586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.276102"
                                 y3="-2.15031"
                                 z3="-0.257767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.342759"
                                 y3="-1.265719"
                                 z3="-1.812803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.738976"
                                 y3="-0.344908"
                                 z3="-1.135708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.102757"
                                 y3="-1.415002"
                                 z3="-1.190094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.44879"
                                 y3="-0.064697"
                                 z3="-2.173531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.528087"
                                 y3="0.276476"
                                 z3="-0.788187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.331827"
                                 y3="-1.57344"
                                 z3="1.35047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.601628"
                                 y3="0.179557"
                                 z3="1.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.990655"
                                 y3="-0.530519"
                                 z3="1.911999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.323669 0.000000 4.352133 4.065477 0.000000 1.525686 3.601504 4.249310 0.000000 2.417313 3.645086 3.585584 1.559651 0.000000 2.414872 2.515911 2.665645 2.467565 1.553936 0.000000 2.444490 4.653873 5.751055 1.531372 2.582632 3.761646 0.000000 2.465684 4.354360 4.034691 1.538030 2.589408 3.267620 2.553868 0.000000 1.395535 1.236991 3.551722 2.415349 2.450916 1.567811 3.580872 3.272072 0.000000 3.360491 3.186979 1.193242 3.308852 2.539100 1.472480 4.781318 3.466985 2.506812 0.000000 3.354804 4.566896 3.449854 2.216893 1.100909 2.227240 3.146551 2.705359 3.387937 2.660202 0.000000 2.903429 4.027506 4.499417 2.194664 1.103882 2.178180 2.620944 3.494752 2.947614 3.402684 1.790274 0.000000 3.212000 2.761831 3.183201 3.372817 2.224781 1.104288 4.457993 4.336161 2.174227 2.094884 2.844432 2.374862 0.000000 3.421970 5.587372 6.083750 2.172824 2.862423 4.292295 1.105113 2.860085 4.439681 5.193301 3.065924 2.833309 4.958875 0.000000 2.654960 4.564374 6.200732 2.183908 2.819734 3.867094 1.103476 3.509716 3.614597 5.117370 3.569385 2.451111 4.323538 1.793919 0.000000 2.719483 5.000973 6.368457 2.179853 3.536764 4.542458 1.103041 2.759909 4.057644 5.466642 4.092193 3.684361 5.314964 1.789842 1.788983 0.000000 3.437886 5.363598 4.493722 2.178805 2.934342 3.919125 2.798670 1.105009 4.220239 4.037150 2.673053 3.749317 4.925628 2.659681 3.835175 3.070355 0.000000 2.665456 4.622888 4.830724 2.177104 3.530058 4.089233 2.809041 1.103047 3.703703 4.313863 3.779606 4.339866 5.157201 3.251926 3.783917 2.562868 1.791021 0.000000 2.765420 4.108380 3.098914 2.203260 2.788960 2.999533 3.520117 1.103787 3.136972 2.752197 2.800392 3.851550 4.095590 3.855680 4.362878 3.792203 1.789341 1.788060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H9NO2</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="-0.712791"
                                 y3="1.065181"
                                 z3="-0.521314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.293183"
                                 y3="2.231991"
                                 z3="-0.402734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.753109"
                                 y3="-1.562063"
                                 z3="-0.359474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.277973"
                                 y3="-0.260953"
                                 z3="-0.021657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.34515"
                                 y3="-0.615274"
                                 z3="1.177013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.01196"
                                 y3="0.062025"
                                 z3="0.839025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.723466"
                                 y3="0.02185"
                                 z3="0.397477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.184678"
                                 y3="-1.261969"
                                 z3="-1.185615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.602945"
                                 y3="1.25252"
                                 z3="-0.095565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.976312"
                                 y3="-0.827647"
                                 z3="0.170663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.258377"
                                 y3="-1.703724"
                                 z3="1.317541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.744823"
                                 y3="-0.171484"
                                 z3="2.105382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.504981"
                                 y3="0.489775"
                                 z3="1.729762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.173986"
                                 y3="-0.887522"
                                 z3="0.834911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.765377"
                                 y3="0.83126"
                                 z3="1.146314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.328742"
                                 y3="0.323466"
                                 z3="-0.47394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.659493"
                                 y3="-2.218019"
                                 z3="-0.900022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.710463"
                                 y3="-0.862017"
                                 z3="-2.068962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.13833"
                                 y3="-1.467982"
                                 z3="-1.470327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8887873 1.1487304 0.8957732</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= 3081 NPrTT= 15813 LenC2= 2987 LenP2D= 10990.</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= 118 RedAO= T EigKep= 2.99D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 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">-476.477870487908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.543305975347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065435487439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.578630969533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035324994186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.254085761933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.324545207599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.706490511525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.452404749592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.723315941676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016825430151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724074947844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000759006168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724234958675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160010831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724251216062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016257387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724253338083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002122020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327535240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074197158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327634939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327593702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327644809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327647330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327647386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327647435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-476.724327647435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-476.724327647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.744216189208e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.154769175263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.822813746927e+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=25692272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61972 IEndB=       61972 NGot=   402653184 MDV=   377940482</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   377940482 LenY=   377926117</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=   7021 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= 402652872 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=25688763.</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= 7021 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= 4.99D-15 1.67D-09 XBig12= 1.17D+02 5.01D+00.</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= 4.99D-15 1.67D-09 XBig12= 9.59D+01 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 4.91D-01 7.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 2.61D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 2.91D-08 4.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 2.00D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 3.69D-16 1.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 266 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 81.14 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">95.660 0.533 81.245 -3.661 2.254 66.529</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">161.545 0.049 150.701 -13.778 6.348 111.136</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">PT480.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:05:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.82312 -18.78101 -14.03323 -10.05257 -10.00222 -9.98598 -9.96841 -9.94751 -9.91462 -9.91166 -1.02657 -0.96142 -0.85592 -0.78148 -0.74618 -0.65387 -0.64077 -0.57570 -0.54021 -0.50764 -0.46270 -0.43475 -0.43041 -0.40708 -0.40126 -0.39299 -0.37080 -0.36681 -0.35652 -0.34762 -0.33494 -0.32750 -0.31555 -0.30766 -0.30312 -0.27210 -0.24475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.07209 -0.03397 -0.02595 0.02129 0.05717 0.06559 0.07989 0.09181 0.09518 0.10523 0.10901 0.12980 0.14398 0.14567 0.15848 0.16686 0.18057 0.18773 0.19868 0.20876 0.22215 0.23007 0.25914 0.27031 0.28776 0.29930 0.30533 0.32514 0.32741 0.34442 0.34842 0.35922 0.37729 0.38562 0.39840 0.41185 0.46102 0.46205 0.46634 0.48448 0.49966 0.52849 0.54090 0.59983 0.64549 0.65209 0.69836 0.76531 0.77563 0.79304 0.83323 0.85739 0.86560 0.90580 0.91658 0.94686 0.97101 0.99532 1.04549 1.07717 1.08612 1.10285 1.12533 1.14010 1.21605 1.23651 1.24962 1.34104 1.35225 1.63427 1.73139 22.34325 22.45848 22.48229 22.58410 22.61173 22.61612 22.62715 31.47117 41.48791 41.53253</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 N C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.221072 -0.177772 0.004987 0.335958 -0.521555 -0.265704 -0.708813 -0.691659 0.185457 -0.155267 0.255553 0.255622 0.300355 0.217156 0.233143 0.242013 0.217129 0.245281 0.249188</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.221072 -0.177772 0.004987 0.335958 -0.010380 0.034651 -0.016501 0.019939 0.185457 -0.155267</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.84549824e+00 -8.94630015e-01 1.30684222e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.56598069e+01 5.33109874e-01 8.12452171e+01 -3.66138325e+00 2.25360001e+00 6.65292938e+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">-15.7062 -7.4858 -7.0719 -0.0002 0.0003 0.0005 73.8931 95.6968 135.6078</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">73.8250 95.6905 135.6065 184.7741 208.6410 232.2775 294.0047 325.5798 343.8164 414.0773 433.1103 454.3554 517.0085 568.1185 644.9963 657.1422 754.6424 824.7079 851.4017 882.2948 923.3428 944.4976 984.0320 1014.8088 1046.6488 1072.7952 1130.8824 1159.4576 1207.3555 1247.1618 1276.5752 1282.2474 1323.6833 1386.8546 1402.8411 1451.2013 1464.1322 1468.0907 1474.1437 1486.0226 1703.5293 2194.6550 2992.1136 2995.4013 3028.6199 3046.6554 3089.0909 3093.7550 3099.7341 3105.9041 3108.1007</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">5.2535 4.4227 7.7272 1.0508 4.6212 1.0915 2.3990 2.7181 2.9155 5.7544 3.8129 3.9268 4.4849 4.7019 9.3038 4.8468 4.9249 3.7960 4.0428 3.2497 1.8229 1.5403 1.5975 1.6126 2.1834 4.9274 1.7645 1.5628 1.6305 2.3626 2.1151 1.5761 1.5344 1.2404 1.2030 1.0549 1.0575 1.0689 1.0660 1.0535 12.7886 12.5298 1.0359 1.0365 1.0645 1.0819 1.0994 1.0994 1.1016 1.1002 1.1028</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0169 0.0239 0.0837 0.0211 0.1185 0.0347 0.1222 0.1698 0.2031 0.5813 0.4214 0.4776 0.7063 0.8941 2.2805 1.2332 1.6525 1.5212 1.7266 1.4905 0.9157 0.8096 0.9114 0.9784 1.4092 3.3412 1.3296 1.2378 1.4004 2.1651 2.0308 1.5268 1.5840 1.4056 1.3948 1.3090 1.3356 1.3573 1.3648 1.3707 21.8661 35.5572 5.4641 5.4792 5.7529 5.9170 6.1808 6.2000 6.2362 6.2531 6.2771</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">2.7163 1.0848 3.8127 0.1942 2.4738 0.2656 1.7963 0.4795 1.3921 0.0973 3.0188 3.3331 7.1867 6.1570 3.0637 10.6410 3.3205 20.6796 12.9325 37.1190 11.3289 4.6953 14.2734 18.9666 13.7788 218.0175 41.5424 15.2605 1.7099 44.3773 13.3510 7.5205 14.3977 29.7098 19.4060 2.1421 5.3179 16.8011 3.9778 12.2906 354.1412 12.7180 11.4125 12.1287 15.7370 1.3438 7.2800 27.7289 1.7813 28.4529 17.5805</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">-0.07 0.05 0.08 0.05 -0.14 -0.16 0.27 0.10 0.21 -0.08 0.03 -0.01 -0.01 -0.14 -0.10 -0.03 -0.05 -0.03 -0.04 0.02 0.13 -0.17 0.15 -0.12 -0.01 -0.06 -0.05 0.11 0.03 0.08 0.03 -0.16 -0.29 0.01 -0.31 -0.01 -0.14 0.00 0.00 -0.04 -0.01 0.05 0.04 -0.06 0.22 -0.09 0.14 0.20 -0.18 0.13 -0.20 -0.20 0.26 -0.05 -0.19 0.16 -0.19 -0.10 0.14 0.19 0.03 -0.05 -0.17 -0.11 -0.15 0.04 0.02 0.03 0.04 0.01 0.06 0.04 0.01 0.03 -0.02 -0.04 -0.21 -0.02 0.22 0.15 -0.06 -0.01 0.03 -0.03 -0.04 -0.04 0.00 0.00 0.07 0.09 0.02 0.12 0.02 0.05 0.05 -0.05 0.07 -0.32 -0.14 -0.20 -0.29 0.06 -0.04 -0.22 -0.03 0.34 0.06 -0.18 0.20 0.17 -0.04 0.25 0.32 -0.03 -0.01 0.00 -0.08 -0.20 0.28 0.12 -0.03 -0.39 0.29 0.04 -0.01 -0.05 0.13 -0.02 -0.13 0.09 0.06 -0.15 0.09 -0.03 0.14 -0.09 0.03 -0.10 -0.04 0.10 -0.05 0.06 -0.05 -0.04 0.20 -0.03 -0.20 0.15 -0.11 -0.08 0.08 0.08 -0.15 0.19 -0.03 0.26 0.18 0.00 0.11 -0.06 -0.09 0.22 -0.06 0.02 -0.08 -0.18 0.07 -0.02 -0.12 0.04 -0.21 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.01 0.21 0.09 0.49 -0.02 0.29 -0.32 -0.17 -0.51 -0.02 -0.24 0.11 -0.14 0.23 0.16 -0.09 0.01 -0.18 0.14 -0.07 0.07 0.07 -0.06 0.04 0.09 0.30 -0.03 0.04 -0.06 0.05 0.05 -0.05 0.11 0.05 0.02 -0.13 -0.18 -0.11 0.05 -0.09 0.05 -0.02 0.12 -0.02 -0.03 -0.03 0.01 -0.17 -0.18 -0.22 0.13 0.26 0.10 0.38 -0.01 0.16 -0.17 -0.23 -0.15 0.07 -0.10 -0.20 0.09 -0.14 -0.01 0.00 -0.18 -0.05 0.03 0.12 0.21 -0.06 0.01 0.08 -0.12 0.29 0.00 0.02 -0.02 0.03 -0.01 0.03 0.02 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.05 0.02 0.02 -0.02 0.06 -0.03 0.00 -0.02 -0.01 0.11 0.04 0.25 -0.01 0.14 -0.15 -0.11 -0.25 0.00 0.45 -0.17 0.19 -0.43 -0.25 0.14 -0.01 0.39 -0.32 0.04 0.00 -0.11 0.10 -0.01 0.07 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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
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               <property dictRef="cc:zeropoint">
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                  </list>
               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.26" size="3">0.000057223 0.000001524 -0.000026234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000080160 0.000067679 -0.000039610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000054826 -0.000048345 0.000041489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006388 -0.000055692 0.000021718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021240 -0.000081356 0.000016581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007099 0.000020384 0.000025189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000022857 -0.000028166 -0.000009997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000041765 -0.000013902 0.000020627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000013270 -0.000001313 0.000027361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004425 0.000018257 0.000051824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008697 -0.000011660 -0.000006605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000019648 -0.000008011 -0.000045233</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.061107"
                        y3="2.215396"
                        z3="-0.352733"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.077284"
                        y3="-0.963927"
                        z3="1.968343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.506449"
                        y3="-0.30659"
                        z3="-0.218298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.292344"
                        y3="-1.149527"
                        z3="-0.716211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.957191"
                        y3="-0.298364"
                        z3="-0.357185"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.718857"
                        y3="-0.379452"
                        z3="-1.15096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.873859"
                        y3="-0.572702"
                        z3="1.251304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.403403"
                        y3="1.168068"
                        z3="-0.32675"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.577156"
                        y3="-0.656221"
                        z3="0.929586"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.276102"
                        y3="-2.15031"
                        z3="-0.257767"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.342759"
                        y3="-1.265719"
                        z3="-1.812803"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.738976"
                        y3="-0.344908"
                        z3="-1.135708"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.102757"
                        y3="-1.415002"
                        z3="-1.190094"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.44879"
                        y3="-0.064697"
                        z3="-2.173531"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.528087"
                        y3="0.276476"
                        z3="-0.788187"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.331827"
                        y3="-1.57344"
                        z3="1.35047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.601628"
                        y3="0.179557"
                        z3="1.5994"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.990655"
                        y3="-0.530519"
                        z3="1.911999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H9NO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,10,6,9,4,3,2,1/E:(1,2)/CRV:4.2,6.3,8.1,9.1/rA:19OO1N1CCCCCC3C2HHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s1s2s6;s3s6;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
