<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081836</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.2464"
                        y3="0.0990"
                        z3="-0.2263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.2489"
                        y3="-1.8262"
                        z3="0.1159"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2097"
                        y3="-0.5808"
                        z3="-0.0326"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4463"
                        y3="-0.0065"
                        z3="0.2833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6939"
                        y3="-0.7918"
                        z3="0.5090"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2126"
                        y3="-0.6554"
                        z3="0.2330"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5136"
                        y3="1.3773"
                        z3="0.1211"/>
                  <atom elementType="C" id="a8" x3="0.9538" y3="0.0794" z3="0.0204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3318"
                        y3="-1.2703"
                        z3="-0.7908"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3472"
                        y3="2.1121"
                        z3="-0.0913"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8865"
                        y3="1.4631"
                        z3="-0.1416"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.4801"
                        y3="-1.6575"
                        z3="1.1487"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.4192"
                        y3="-0.1867"
                        z3="1.0675"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.1849"
                        y3="-1.7354"
                        z3="0.3596"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4689"
                        y3="1.8946"
                        z3="0.1561"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.6013"
                        y3="-0.4257"
                        z3="-1.4339"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2419"
                        y3="-1.8401"
                        z3="-0.5783"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6488"
                        y3="-1.9165"
                        z3="-1.3525"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4001"
                        y3="3.1895"
                        z3="-0.2182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7741"
                        y3="2.0680"
                        z3="-0.3093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/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-27584.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=000081836.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000081836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 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="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 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="20">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 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 3 8 5 6 7 9 12 13 8 14 10 15 11 16 17 18 11 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2547 1.2548 1.4198 1.4914 1.3949 1.3949 1.5249 1.0974 1.0973 1.3949 1.0877 1.3948 1.0869 1.3948 1.0952 1.0946 1.0952 1.3949 1.0861 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 5 5 6 4 4 4 9 9 12 4 4 8 4 4 10 3 3 6 5 5 5 16 16 17 7 7 11 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">2 8 8 6 7 7 9 12 13 12 13 13 8 14 14 10 15 15 6 11 11 16 17 18 17 18 18 11 19 19 10 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">122.0167 118.9905 118.9928 120.0262 119.9745 119.9992 112.717 109.9145 109.8523 109.3187 109.2909 105.4907 120.0021 118.7 121.2978 119.9983 120.7171 119.2845 120.0266 119.9757 119.9976 111.1892 110.2235 111.1871 108.1096 107.8963 108.1153 119.9988 119.9755 120.0256 120.0039 122.0406 117.9555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 12 12 12 13 13 13 4 4 14 14 4 4 15 15 3 3 6 6 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 3 3 3 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 7 7 7 7 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">6 11 6 11 9 12 13 9 12 13 8 14 8 14 10 15 10 15 16 17 18 16 17 18 16 17 18 3 11 3 11 11 19 11 19 10 20 10 20 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">179.9225 -0.0111 -0.0879 179.9786 -90.0022 32.2147 147.8614 89.9321 -147.851 -32.2043 179.929 0.0884 -0.0053 -179.8459 -179.9384 -0.0635 -0.0041 179.8708 -60.1049 -179.9785 60.1422 177.3433 57.4697 -62.4095 62.3472 -57.5263 -177.4056 -179.9195 0.014 -0.0832 179.8504 0.0047 179.9599 -179.872 0.0832 179.9201 -0.0462 -0.0135 -179.9799 0.0041 179.9719 -179.9511 0.0167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3387 LenP2D= 12130.</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= 128 RedAO= T EigKep= 6.98D-04 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 6 out of a maximum of 106</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="54">0.00436 0.00879 0.01429 0.01638 0.01947 0.02139 0.02155 0.02155 0.02157 0.02157 0.02157 0.02161 0.04265 0.05491 0.05587 0.05603 0.09245 0.09717 0.12669 0.12837 0.15972 0.16000 0.16000 0.16000 0.16002 0.16080 0.19623 0.22001 0.22082 0.23555 0.24958 0.24998 0.25019 0.27880 0.30165 0.33446 0.33973 0.34093 0.34213 0.34232 0.34283 0.34998 0.35121 0.35175 0.35264 0.37524 0.42317 0.42641 0.46250 0.46435 0.46485 0.50008 0.78179 0.81528</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.30648680D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091835 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">2.44181 2.44247 2.80481 2.87496 2.67289 2.68501 2.93393 2.09008 2.09086 2.66603 2.06804 2.67187 2.07250 2.66751 2.08815 2.08785 2.08771 2.66347 2.06898 2.06506 2.16222 2.06025 2.06072 2.10627 2.11078 2.06564 1.95597 1.91751 1.91623 1.90273 1.90351 1.86560 2.08619 2.11923 2.07776 2.11798 2.07861 2.08659 2.07143 2.07355 2.13820 1.93817 1.93115 1.93642 1.88786 1.88056 1.88777 2.10180 2.09363 2.08774 2.05655 2.09023 2.13640 -3.14017 -0.00179 0.00267 3.14104 -1.55610 0.56197 2.60890 1.55074 -2.61438 -0.56744 3.10364 -0.04070 -0.00408 3.13476 -3.10455 0.04184 0.00309 -3.13372 -1.04365 -3.14036 1.04738 3.11299 1.01627 -1.07918 1.08183 -1.01488 -3.11033 3.14085 0.00260 0.00194 -3.13631 -0.00045 -3.13757 3.13633 -0.00079 -3.13817 -0.00046 0.00007 3.13779 -0.00114 -3.13875 3.13599 -0.00162</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">-0.00064 -0.00063 0.00071 -0.00004 0.00016 0.00004 0.00019 0.00004 0.00002 0.00018 -0.00004 0.00011 0.00004 0.00009 0.00002 0.00002 0.00002 0.00018 0.00002 0.00000 -0.00031 0.00010 0.00021 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00003 0.00010 0.00000 -0.00010 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00008 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">0.00001 0.00001 -0.00007 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00007 0.00002 -0.00003 0.00002 0.00001 0.00004 0.00004 -0.00009 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00006 0.00003 -0.00009 -0.00003 -0.00005 0.00005 0.00004 0.00003 0.00006 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00005 0.00000 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">-0.00077 -0.00079 0.00217 -0.00018 0.00029 -0.00002 0.00070 -0.00002 -0.00009 0.00017 -0.00017 0.00007 0.00006 0.00004 -0.00004 -0.00002 -0.00004 0.00034 0.00002 -0.00008 -0.00097 0.00031 0.00066 0.00029 -0.00031 0.00000 -0.00022 0.00026 0.00010 -0.00002 -0.00007 -0.00004 -0.00023 0.00026 -0.00003 0.00024 -0.00003 -0.00020 0.00007 -0.00031 0.00024 -0.00019 0.00021 -0.00008 -0.00002 0.00012 -0.00003 -0.00018 -0.00041 0.00059 -0.00006 -0.00017 0.00024 -0.00036 -0.00062 0.00003 -0.00023 -0.00047 -0.00046 -0.00031 -0.00118 -0.00117 -0.00102 -0.00021 -0.00017 0.00049 0.00053 0.00027 0.00022 -0.00042 -0.00047 0.00038 0.00039 0.00035 0.00021 0.00021 0.00018 0.00031 0.00032 0.00028 -0.00031 -0.00004 -0.00035 -0.00008 -0.00011 0.00011 -0.00006 0.00016 -0.00022 0.00038 -0.00049 0.00011 0.00056 -0.00006 0.00033 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">-0.00076 -0.00078 0.00211 -0.00017 0.00030 0.00000 0.00069 0.00001 -0.00006 0.00021 -0.00016 0.00009 0.00007 0.00006 -0.00002 0.00000 -0.00003 0.00034 0.00003 -0.00007 -0.00101 0.00032 0.00069 0.00027 -0.00030 0.00001 -0.00017 0.00025 0.00007 -0.00002 -0.00006 -0.00006 -0.00018 0.00019 -0.00001 0.00020 -0.00001 -0.00019 0.00012 -0.00027 0.00015 -0.00017 0.00021 -0.00007 -0.00003 0.00011 -0.00005 -0.00018 -0.00038 0.00056 -0.00001 -0.00014 0.00015 -0.00039 -0.00067 0.00008 -0.00020 -0.00044 -0.00040 -0.00029 -0.00120 -0.00116 -0.00105 -0.00022 -0.00017 0.00053 0.00058 0.00027 0.00022 -0.00046 -0.00052 0.00037 0.00038 0.00035 0.00019 0.00020 0.00016 0.00030 0.00032 0.00028 -0.00032 -0.00004 -0.00037 -0.00009 -0.00010 0.00014 -0.00005 0.00019 -0.00024 0.00036 -0.00052 0.00007 0.00058 -0.00003 0.00034 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">2.44105 2.44169 2.80691 2.87479 2.67319 2.68501 2.93462 2.09008 2.09079 2.66623 2.06788 2.67196 2.07256 2.66757 2.08813 2.08785 2.08769 2.66381 2.06901 2.06499 2.16120 2.06057 2.06141 2.10654 2.11048 2.06564 1.95580 1.91775 1.91630 1.90271 1.90345 1.86554 2.08602 2.11942 2.07775 2.11818 2.07860 2.08640 2.07155 2.07328 2.13835 1.93799 1.93136 1.93635 1.88783 1.88066 1.88772 2.10163 2.09325 2.08830 2.05655 2.09008 2.13655 -3.14056 -0.00246 0.00274 3.14084 -1.55654 0.56157 2.60861 1.54954 -2.61554 -0.56849 3.10342 -0.04087 -0.00356 3.13534 -3.10427 0.04206 0.00262 -3.13423 -1.04327 -3.13998 1.04772 3.11317 1.01647 -1.07902 1.08214 -1.01457 -3.11005 3.14053 0.00256 0.00156 -3.13640 -0.00055 -3.13743 3.13628 -0.00060 -3.13841 -0.00010 -0.00045 3.13786 -0.00056 -3.13878 3.13633 -0.00189</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">0.000709 0.000132 0.005058 0.000918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.735308e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 3 8 5 6 7 9 12 13 8 14 10 15 11 16 17 18 11 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2922 1.2925 1.4842 1.5214 1.4144 1.4208 1.5526 1.106 1.1064 1.4108 1.0944 1.4139 1.0967 1.4116 1.105 1.1048 1.1048 1.4094 1.0949 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 5 5 6 4 4 4 9 9 12 4 4 8 4 4 10 3 3 6 5 5 5 16 16 17 7 7 11 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">2 8 8 6 7 7 9 12 13 12 13 13 8 14 14 10 15 15 6 11 11 16 17 18 17 18 18 11 19 19 10 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">123.8859 118.0435 118.0705 120.6802 120.9386 118.3522 112.0686 109.8652 109.7918 109.0184 109.0633 106.891 119.5301 121.4228 119.0469 121.3513 119.0954 119.5527 118.6845 118.8055 122.5097 111.0488 110.6467 110.9486 108.1663 107.7481 108.1611 120.4244 119.9562 119.6189 117.8319 119.7611 122.4067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 12 12 12 13 13 13 4 4 14 14 4 4 15 15 3 3 6 6 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 3 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 7 7 7 7 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 11 6 11 9 12 13 9 12 13 8 14 8 14 10 15 10 15 16 17 18 16 17 18 16 17 18 3 11 3 11 11 19 11 19 10 20 10 20 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-179.9184 -0.1028 0.1528 179.9684 -89.1582 32.1984 149.4791 88.8507 -149.7927 -32.512 177.8254 -2.3319 -0.234 179.6086 -177.8774 2.397 0.1768 -179.5488 -59.7965 -179.9293 60.0102 178.3611 58.2282 -61.8322 61.9844 -58.1485 -178.2089 179.9574 0.149 0.111 -179.6974 -0.0257 -179.7696 179.6986 -0.0452 -179.8041 -0.0261 0.004 179.782 -0.0656 -179.8373 179.6791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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="3.2464"
                                 y3="0.0990"
                                 z3="-0.2263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2489"
                                 y3="-1.8262"
                                 z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.2097"
                                 y3="-0.5808"
                                 z3="-0.0326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.4463"
                                 y3="-0.0065"
                                 z3="0.2833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6939"
                                 y3="-0.7918"
                                 z3="0.5090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2126"
                                 y3="-0.6554"
                                 z3="0.2330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5136"
                                 y3="1.3773"
                                 z3="0.1211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.9538" y3="0.0794" z3="0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.3318"
                                 y3="-1.2703"
                                 z3="-0.7908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3472"
                                 y3="2.1121"
                                 z3="-0.0913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8865"
                                 y3="1.4631"
                                 z3="-0.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.4801"
                                 y3="-1.6575"
                                 z3="1.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.4192"
                                 y3="-0.1867"
                                 z3="1.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.1849"
                                 y3="-1.7354"
                                 z3="0.3596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.4689"
                                 y3="1.8946"
                                 z3="0.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.6013"
                                 y3="-0.4257"
                                 z3="-1.4339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2419"
                                 y3="-1.8401"
                                 z3="-0.5783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.6488"
                                 y3="-1.9165"
                                 z3="-1.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.4001"
                                 y3="3.1895"
                                 z3="-0.2182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.7741"
                                 y3="2.0680"
                                 z3="-0.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/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">2.0716765 0.7228390 0.5605991</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.13113 -0.05934 -0.03874 0.07385 0.08055 0.09010 0.09822 0.11340 0.12821 0.13195 0.14104 0.15072 0.16014 0.16494 0.17624 0.18504 0.19131 0.20475 0.22713 0.23967 0.24386 0.24980 0.25382 0.27669 0.28524 0.29153 0.30922 0.31971 0.32366 0.35209 0.35759 0.37052 0.37869 0.38506 0.39209 0.39946 0.40872 0.43692 0.45613 0.47605 0.48083 0.48675 0.51749 0.55866 0.56041 0.56740 0.58284 0.62162 0.63755 0.64297 0.68276 0.69103 0.70683 0.73824 0.74681 0.81275 0.82100 0.88027 0.91099 0.92001 0.94195 0.97223 0.99033 1.04671 1.06540 1.07542 1.08781 1.11729 1.12104 1.14359 1.23111 1.29568 1.33901 1.37464 1.45743 1.55737 1.78253 22.27113 22.51935 22.54227 22.57878 22.63962 22.66177 22.68065 22.77721 31.35184 41.46682 41.58296</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8836 5.0436 0.8401 4.7005 -0.2907 -0.6680</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.2668 26.9120 2.5572 -4.7512 13.2875 5.9527 12.6326 -2.7770 -1.2281 1.1174</array>
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               </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="3.315944"
                                 y3="0.121215"
                                 z3="-0.259939">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.275831"
                                 y3="-1.870751"
                                 z3="0.13089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.259648"
                                 y3="-0.58964"
                                 z3="-0.039536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.469166"
                                 y3="-0.011426"
                                 z3="0.322465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.814348"
                                 z3="0.532523">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.211877"
                                 y3="-0.656497"
                                 z3="0.261423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514408"
                                 y3="1.397061"
                                 z3="0.141038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.950042"
                                 y3="0.106336"
                                 z3="0.019782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.365192"
                                 y3="-1.284838"
                                 z3="-0.81042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.339408"
                                 y3="2.145965"
                                 z3="-0.098973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.91446"
                                 y3="1.50551"
                                 z3="-0.163565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.531832"
                                 y3="-1.699304"
                                 z3="1.161037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.486488"
                                 y3="-0.202465"
                                 z3="1.079169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.118135"
                                 y3="-1.737951"
                                 z3="0.400326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.481994"
                                 y3="1.910701"
                                 z3="0.193398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.618151"
                                 y3="-0.423091"
                                 z3="-1.454184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.289039"
                                 y3="-1.863584"
                                 z3="-0.630856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.65988"
                                 y3="-1.926477"
                                 z3="-1.36841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.400262"
                                 y3="3.231035"
                                 z3="-0.231753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.842919"
                                 y3="2.052648"
                                 z3="-0.344617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.280901 0.000000 1.292151 1.292499 0.000000 4.822247 4.185547 3.790703 0.000000 6.182941 5.145690 5.041463 1.521364 0.000000 3.649955 2.771307 2.490678 1.414433 2.551692 0.000000 5.012072 5.004459 4.268850 1.420844 2.560470 2.434786 0.000000 2.382427 2.383052 1.484240 2.440912 3.841623 1.410801 2.784634 0.000000 6.849642 5.748957 5.719824 2.549494 1.552570 3.389256 3.394592 4.609321 0.000000 4.181760 4.798575 3.773878 2.471497 3.865918 2.828417 1.413891 2.415961 4.629464 0.000000 2.773569 3.652283 2.492903 2.866879 4.387728 2.474576 2.450295 1.411584 5.149746 1.409447 0.000000 6.287285 4.919779 5.062707 2.163653 1.106021 2.697952 3.415117 4.084880 2.180117 4.602221 4.889001 0.000000 6.940537 6.073445 5.866811 2.163026 1.106434 3.405573 2.706967 4.571701 2.181007 4.099665 4.881589 1.777244 0.000000 3.960473 2.412738 2.676929 2.193682 2.786898 1.094360 3.441673 2.164997 3.494938 3.922125 3.450256 2.531029 3.763555 0.000000 6.084723 6.077844 5.365550 2.176476 2.758560 3.427618 1.096718 3.881332 3.463980 2.175202 3.439114 3.737773 2.501813 4.352391 0.000000 7.057207 6.272736 6.047933 2.818526 2.205416 3.821059 3.206777 4.829209 1.105002 4.380274 5.092128 3.106154 2.546348 4.173509 3.074405 0.000000 7.868467 6.608921 6.697603 3.505851 2.200190 4.344706 4.350425 5.634881 1.104845 5.653226 6.216555 2.515083 2.515470 4.298320 4.264977 1.789687 0.000000 6.413440 5.158706 5.268281 2.818559 2.203971 3.203423 3.825760 4.369318 1.104771 4.856011 5.099617 2.542853 3.105823 3.102327 4.146664 1.784884 1.789442 0.000000 4.845819 5.772452 4.659358 3.458795 4.737440 3.923215 2.178016 3.413258 5.433118 1.094856 2.170387 5.549027 4.799190 5.016965 2.501528 5.020138 6.421605 5.744370 0.000000 2.430516 3.975749 2.692289 3.959205 5.480037 3.453829 3.455039 2.172129 6.203241 2.198090 1.092783 5.956725 5.959469 4.332356 4.360559 6.097844 7.281463 6.095636 2.536374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9883967 0.6998272 0.5428954</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3378 LenP2D= 12059.</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= 128 RedAO= T EigKep= 7.81D-04 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</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">-514.378704798244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.497219184731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118514386487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.675034725089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177815540358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.697066664950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022031939861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.706466000537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009399335587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.707301313305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000835312768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709358453718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002057140413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709456278280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097824561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709459486054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003207774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709474849347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015363293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709474994362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709474965188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709475005835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709475042877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709475043483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709475043555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.709475043561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-514.709475044</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.130748582785e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.363182978625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.544003666790e+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=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   402653184 MDV=   368499011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499011 LenY=   368482186</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.09234922e+00 8.38445619e-01 6.70699104e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 6 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">0.038890038 0.033118813 -0.008239896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005081548 -0.051398352 0.006767742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002759572 -0.000726061 0.000076039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006678077 -0.005164084 0.004434690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006560801 -0.004775184 0.009342517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001719569 -0.012302790 0.000993275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003563136 0.010813667 -0.001863806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024253717 0.012597049 0.000234495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003680646 -0.002716928 -0.004640795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118460 0.006134021 -0.001480794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010983500 0.018771116 -0.003383143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322664 -0.005557479 0.002651135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004437763 0.003955246 0.002283602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004512061 -0.004084744 0.000622212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006519671 0.001165421 0.001097580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560591 0.004599775 -0.004296702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005869540 -0.003765860 -0.000109046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003660327 -0.003568996 -0.003669793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924538 0.005794532 -0.000614726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006990822 -0.002889161 -0.000204586</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051398352</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011276839</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720146681176</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720170064092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023382916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720165346633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004717459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173155651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007809018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173352396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173440906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173477378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173478708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173478762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173478761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720173478760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-514.720173479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.122880106028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.341809806593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.442715097436e+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=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   402653184 MDV=   368499011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499011 LenY=   368482186</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.799593 -18.799547 -14.209961 -9.976139 -9.942646 -9.937342 -9.935438 -9.935234 -9.934766 -9.918237 -9.900556 -1.108048 -0.952660 -0.818653 -0.751544 -0.724729 -0.679614 -0.642977 -0.592413 -0.561041 -0.526153 -0.494175 -0.467293 -0.459338 -0.455683 -0.429543 -0.416837 -0.405395 -0.390295 -0.374030 -0.352985 -0.343284 -0.334579 -0.316168 -0.311735 -0.268537 -0.258424 -0.255840 -0.246422 -0.237429 -0.137781 -0.063658 -0.047999 0.054846 0.071828 0.084605 0.093949 0.101740 0.117118 0.126329 0.133197 0.142254 0.154120 0.158467 0.164747 0.175755 0.185226 0.189975 0.216023 0.220247 0.237371 0.249349 0.252190 0.273726 0.278125 0.288258 0.302350 0.314816 0.322559 0.341213 0.346575 0.353965 0.374098 0.377368 0.385819 0.388604 0.400373 0.422375 0.452580 0.463255 0.473548 0.485957 0.507430 0.540524 0.553334 0.562665 0.573255 0.603388 0.618490 0.634499 0.675696 0.680676 0.698165 0.732842 0.739331 0.812378 0.824044 0.875336 0.906116 0.917675 0.935259 0.966718 0.986400 1.045229 1.060235 1.065894 1.078607 1.105459 1.109717 1.140089 1.225102 1.291871 1.323150 1.371826 1.443353 1.543030 1.740621 22.267097 22.516030 22.530202 22.573672 22.626896 22.640121 22.668735 22.752407 31.343364 41.448560 41.553056</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.116701 29.117043 22.046878 15.954497 15.955718 15.954347 15.955322 15.953543 15.955032 15.957494 15.957719 2.496512 2.819872 1.567268 1.695460 1.620056 1.535881 1.949829 1.452678 1.488904 1.960992 1.634257 1.708220 1.640793 1.751498 2.021623 1.260418 1.149862 1.156638 1.167394 1.218741 1.342082 1.167387 1.265872 1.204333 2.375511 1.315366 2.379002 1.285521 2.587741 2.440579 1.439415 1.789404 2.541602 1.722639 1.126368 1.037747 1.846919 1.324774 1.311976 1.442451 1.549072 1.303771 1.133522 1.482309 1.538123 1.550339 2.043521 1.483401 1.778601 1.187371 1.246958 1.264301 1.310335 1.527367 1.413667 1.367059 1.966900 1.445701 1.880085 1.886372 2.118959 2.044554 1.708063 1.848381 1.947137 1.964760 2.538917 1.903350 2.270149 1.594660 1.705465 2.249759 2.629992 2.103607 2.186535 2.167112 3.189772 2.448634 1.988414 2.648526 2.275865 2.592487 2.331762 2.369283 2.467134 2.326217 2.919223 2.719627 2.894458 2.978818 2.918663 2.989699 3.053388 2.934802 2.495031 2.617282 2.600767 2.714021 2.563071 2.610404 2.687586 2.663728 3.978957 2.991179 4.831619 5.362059 57.409370 57.414102 57.407760 57.402430 57.395964 57.380521 57.397276 57.383553 80.066765 105.851884 105.838685</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.122880106028D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT655.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T04:52:40.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C 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="20">-0.201510 -0.201852 0.023321 0.569602 -0.541983 -0.552416 -0.425156 0.383717 -0.676889 -0.186426 -0.386732 0.221420 0.216378 0.294865 0.252526 0.223259 0.227577 0.229032 0.242038 0.289228</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="35">-9.93734 -9.93544 -9.93523 -9.93477 -9.91824 -9.90056 -1.10805 -0.95266 -0.81865 -0.75154 -0.72473 -0.67961 -0.64298 -0.59241 -0.56104 -0.52615 -0.49417 -0.46729 -0.45934 -0.45568 -0.42954 -0.41684 -0.40539 -0.39029 -0.37403 -0.35299 -0.34328 -0.33458 -0.31617 -0.31173 -0.26854 -0.25842 -0.25584 -0.24642 -0.23743</array>
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                           <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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13276 0.85883 0.99125 0.93089 1.04071 1.21048 1.03405 0.27503 0.36788 0.36617 1.13276 0.85883 0.99129 0.92969 1.37038 0.87484 1.04049 0.45327 0.18706 0.36987 1.15967 0.83046 0.89525 0.65000 0.99294 0.95511 0.95737 0.15222 0.08303 0.30540 1.17444 0.81398 0.76068 0.39015 0.91101 0.91046 0.74747 -0.20364 -0.23220 0.19400 1.17425 0.81424 0.72174 0.68774 0.87702 0.91439 0.88494 0.13240 0.19303 0.12823 1.17436 0.81397 0.75210 0.58447 0.90765 0.95734 0.75605 0.12512 0.23201 0.22186 1.17442 0.81403 0.75610 0.56689 0.93646 0.91728 0.74658 0.18926 0.06765 0.23515 1.17441 0.81397 0.76954 0.35400 0.80940 0.91693 0.84457 -0.08328 -0.19767 0.21429 1.17427 0.81438 0.72706 0.68106 0.91360 0.91821 0.86616 0.21271 0.22117 0.14030 1.17441 0.81413 0.75645 0.52534 0.90725 0.94429 0.75547 -0.06553 0.13959 0.23473 1.17438 0.81406 0.75491 0.57416 0.95699 0.90636 0.75168 0.13361 0.09241 0.21498 0.51291 0.26782 0.51301 0.27395 0.50688 0.20247 0.51477 0.24226 0.51053 0.26773 0.51077 0.26450 0.51023 0.26205 0.51423 0.24789 0.50675 0.20542</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C 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="20">-0.208045 -0.208482 0.018561 0.533648 -0.527986 -0.524939 -0.403818 0.383838 -0.668938 -0.186114 -0.373553 0.219273 0.213042 0.290646 0.242972 0.221739 0.224727 0.227720 0.237879 0.287830</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.07796027e+00 8.15168786e-01 6.40726778e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.2816 2.0720 0.1629</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.7869 -61.1131 -65.8445</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8548 -0.2849 -0.7372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5388 5.1351 0.4037 4.8548 -0.2849 -0.7372</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.6411 26.0551 1.8773 -5.0677 13.0610 5.8956 11.9193 -3.1973 -1.4988 0.8316</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1939.3816 -629.3746 -139.9577 -5.9693 -0.9999 -9.8624 -8.9362 -5.7372 -0.5329 -417.7791 -323.0446 -140.2770 0.5246 -7.3982 -12.5720</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">-514.7201735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.458E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.934E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.1179444,3.8178145,0.30013,3.6094442,-0.2118386,-0.548077</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C8H9N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0779603 0.8151688 0.0640727</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="3.31594401"
                        y3="0.12121495"
                        z3="-0.25993883">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000426772 -0.000483933 0.000114676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000202854 0.000630365 -0.000103021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000851437 -0.000472201 -0.000007389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000139468 -0.000032747 0.000098017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000136752 0.000141917 0.000065960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002252 -0.000104415 0.000017021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000106829 -0.000072660 0.000001581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000365210 0.000276850 -0.000034825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000061972 -0.000053693 -0.000116649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022582 0.000214357 -0.000062995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000070428 -0.000102839 0.000055132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015557 -0.000034207 0.000029999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006961 -0.000005205 0.000022737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038619 0.000034440 -0.000016329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026908 0.000034730 -0.000018127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008848 0.000017276 -0.000013898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020068 -0.000017525 -0.000029159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006917 -0.000022168 -0.000011519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000053234 0.000018452 0.000010055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022779 0.000033208 -0.000001267</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.27583149"
                        y3="-1.87075092"
                        z3="0.13088976"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.25964757"
                        y3="-0.58963974"
                        z3="-0.03953574"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.46916645"
                        y3="-0.01142569"
                        z3="0.32246529"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.74421173"
                        y3="-0.81434785"
                        z3="0.53252293"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.21187686"
                        y3="-0.65649723"
                        z3="0.26142335"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5144082"
                        y3="1.39706088"
                        z3="0.14103795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95004157"
                        y3="0.10633643"
                        z3="0.01978236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.36519199"
                        y3="-1.28483819"
                        z3="-0.81041957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.33940798"
                        y3="2.14596492"
                        z3="-0.09897289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91446025"
                        y3="1.50551024"
                        z3="-0.16356478"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.53183211"
                        y3="-1.69930401"
                        z3="1.16103688"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.48648752"
                        y3="-0.20246474"
                        z3="1.07916889"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.11813498"
                        y3="-1.73795117"
                        z3="0.40032586"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.48199395"
                        y3="1.91070103"
                        z3="0.19339769"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.61815147"
                        y3="-0.42309057"
                        z3="-1.4541842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2890389"
                        y3="-1.86358389"
                        z3="-0.63085579"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.65987968"
                        y3="-1.92647684"
                        z3="-1.36840971"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.40026166"
                        y3="3.23103473"
                        z3="-0.23175274"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.84291858"
                        y3="2.05264768"
                        z3="-0.3446167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081836</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9NO2)]</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="3.31594"
                        y3="0.12122"
                        z3="-0.25994"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.27583"
                        y3="-1.87075"
                        z3="0.13089"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.25965"
                        y3="-0.58964"
                        z3="-0.03954"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.46917"
                        y3="-0.01143"
                        z3="0.32247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.74421"
                        y3="-0.81435"
                        z3="0.53252"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.21188"
                        y3="-0.6565"
                        z3="0.26142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.51441"
                        y3="1.39706"
                        z3="0.14104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95004"
                        y3="0.10634"
                        z3="0.01978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.36519"
                        y3="-1.28484"
                        z3="-0.81042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.33941"
                        y3="2.14596"
                        z3="-0.09897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91446"
                        y3="1.50551"
                        z3="-0.16357"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.53183"
                        y3="-1.6993"
                        z3="1.16104"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.48649"
                        y3="-0.20247"
                        z3="1.07917"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.11814"
                        y3="-1.73795"
                        z3="0.40033"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.48199"
                        y3="1.9107"
                        z3="0.1934"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.61815"
                        y3="-0.42309"
                        z3="-1.45418"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.28904"
                        y3="-1.86358"
                        z3="-0.63086"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.65988"
                        y3="-1.92648"
                        z3="-1.36841"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.40026"
                        y3="3.23103"
                        z3="-0.23175"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.84292"
                        y3="2.05265"
                        z3="-0.34462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/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-24290.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=000081836-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000081836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 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="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 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="20">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 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">0.000851 0.000195 0.091102 0.038071</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.581922e-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">570.5301083309</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="3.315944"
                                 y3="0.121215"
                                 z3="-0.259939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.275831"
                                 y3="-1.870751"
                                 z3="0.13089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.259648"
                                 y3="-0.58964"
                                 z3="-0.039536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.469166"
                                 y3="-0.011426"
                                 z3="0.322465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.744212"
                                 y3="-0.814348"
                                 z3="0.532523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.211877"
                                 y3="-0.656497"
                                 z3="0.261423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514408"
                                 y3="1.397061"
                                 z3="0.141038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.950042"
                                 y3="0.106336"
                                 z3="0.019782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.365192"
                                 y3="-1.284838"
                                 z3="-0.81042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.339408"
                                 y3="2.145965"
                                 z3="-0.098973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.91446"
                                 y3="1.50551"
                                 z3="-0.163565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.531832"
                                 y3="-1.699304"
                                 z3="1.161037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.486488"
                                 y3="-0.202465"
                                 z3="1.079169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.118135"
                                 y3="-1.737951"
                                 z3="0.400326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.481994"
                                 y3="1.910701"
                                 z3="0.193398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.618151"
                                 y3="-0.423091"
                                 z3="-1.454184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.289039"
                                 y3="-1.863584"
                                 z3="-0.630856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.65988"
                                 y3="-1.926477"
                                 z3="-1.36841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.400262"
                                 y3="3.231035"
                                 z3="-0.231753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.842919"
                                 y3="2.052648"
                                 z3="-0.344617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.280901 0.000000 1.292151 1.292498 0.000000 4.822247 4.185546 3.790703 0.000000 6.182941 5.145690 5.041464 1.521365 0.000000 3.649956 2.771307 2.490679 1.414432 2.551692 0.000000 5.012072 5.004459 4.268851 1.420844 2.560470 2.434785 0.000000 2.382427 2.383052 1.484240 2.440912 3.841624 1.410801 2.784634 0.000000 6.849642 5.748956 5.719824 2.549494 1.552570 3.389256 3.394592 4.609322 0.000000 4.181760 4.798575 3.773879 2.471497 3.865918 2.828417 1.413891 2.415962 4.629464 0.000000 2.773569 3.652283 2.492903 2.866879 4.387728 2.474576 2.450295 1.411584 5.149746 1.409447 0.000000 6.287284 4.919778 5.062708 2.163653 1.106021 2.697952 3.415117 4.084880 2.180118 4.602221 4.889001 0.000000 6.940537 6.073445 5.866812 2.163027 1.106434 3.405573 2.706967 4.571702 2.181007 4.099665 4.881589 1.777244 0.000000 3.960473 2.412738 2.676929 2.193681 2.786898 1.094360 3.441672 2.164997 3.494939 3.922125 3.450256 2.531029 3.763555 0.000000 6.084723 6.077844 5.365551 2.176477 2.758561 3.427618 1.096718 3.881333 3.463980 2.175202 3.439114 3.737773 2.501813 4.352391 0.000000 7.057207 6.272735 6.047933 2.818526 2.205415 3.821059 3.206777 4.829209 1.105001 4.380274 5.092127 3.106153 2.546348 4.173509 3.074405 0.000000 7.868467 6.608920 6.697604 3.505851 2.200190 4.344706 4.350426 5.634881 1.104845 5.653226 6.216555 2.515083 2.515470 4.298321 4.264978 1.789687 0.000000 6.413441 5.158706 5.268282 2.818560 2.203971 3.203424 3.825761 4.369318 1.104771 4.856011 5.099617 2.542854 3.105824 3.102328 4.146664 1.784884 1.789441 0.000000 4.845819 5.772452 4.659359 3.458796 4.737441 3.923215 2.178016 3.413259 5.433118 1.094856 2.170387 5.549027 4.799191 5.016965 2.501528 5.020138 6.421605 5.744371 0.000000 2.430516 3.975749 2.692290 3.959205 5.480038 3.453829 3.455040 2.172129 6.203242 2.198090 1.092784 5.956726 5.959470 4.332357 4.360560 6.097845 7.281464 6.095637 2.536374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9NO2</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="-3.367763"
                                 y3="0.05408"
                                 z3="0.254308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.256074"
                                 y3="-1.900387"
                                 z3="-0.12873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.286651"
                                 y3="-0.618586"
                                 z3="0.034372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.417113"
                                 y3="0.094696"
                                 z3="-0.343503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.720256"
                                 y3="-0.661842"
                                 z3="-0.553311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.184692"
                                 y3="-0.595957"
                                 z3="-0.274554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.410909"
                                 y3="1.504921"
                                 z3="-0.170221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.003822"
                                 y3="0.124877"
                                 z3="-0.033318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.362431"
                                 y3="-1.101314"
                                 z3="0.790172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.209832"
                                 y3="2.211343"
                                 z3="0.069508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.01933"
                                 y3="1.52545"
                                 z3="0.141969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.538696"
                                 y3="-1.557656"
                                 z3="-1.176075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.437705"
                                 y3="-0.026167"
                                 z3="-1.105925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.130493"
                                 y3="-1.680919"
                                 z3="-0.407004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.358705"
                                 y3="2.053597"
                                 z3="-0.228763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.585447"
                                 y3="-0.227107"
                                 z3="1.42818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.306437"
                                 y3="-1.646613"
                                 z3="0.610772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.683055"
                                 y3="-1.765295"
                                 z3="1.354173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.231013"
                                 y3="3.29867"
                                 z3="0.195925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.966774"
                                 y3="2.039001"
                                 z3="0.323051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,10,7,11,6,4,8,3,1,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:20O1O1NC3CC3C3C3CC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7;s8s10;s5;s5;s6;s7;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9883966 0.6998272 0.5428954</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3378 LenP2D= 12059.</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= 128 RedAO= T EigKep= 7.81D-04 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</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">-514.382808902077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.500074298622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117265396545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.680339985605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180265686983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.507517121454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.172822864151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.696346182521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188829061067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.708790504561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012444322040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.718725229245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009934724684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720138163163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001412933918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720169708830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031545666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720170871796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001162966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720163819465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007052331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720163865513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720163872065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720163898691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720164001712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720164003864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720164003919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720164003935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.720164003947</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">-514.720164004</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.122880632571e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.341809850950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.442715153581e+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=35227666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69490 IEndB=       69490 NGot=   939524096 MDV=   905369711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369711 LenY=   905352886</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=   8256 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523764 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=35164198.</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= 8256 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 3.47D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 2.18D+02 4.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 9.06D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 7.14D-04 3.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 8.72D-08 3.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 6.93D-12 3.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 1.84D-15 7.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 286 with 63 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 101.48 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">138.451 0.953 113.434 -6.030 5.323 52.546</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">275.306 -9.124 277.765 -24.170 24.994 81.187</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">PT581.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T04:55:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.79959 -18.79955 -14.20996 -9.97614 -9.94265 -9.93734 -9.93544 -9.93523 -9.93476 -9.91824 -9.90056 -1.10805 -0.95266 -0.81865 -0.75154 -0.72473 -0.67961 -0.64298 -0.59241 -0.56104 -0.52615 -0.49417 -0.46729 -0.45934 -0.45568 -0.42954 -0.41684 -0.40540 -0.39030 -0.37403 -0.35298 -0.34328 -0.33458 -0.31617 -0.31174 -0.26854 -0.25842 -0.25584 -0.24642 -0.23743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.13778 -0.06366 -0.04800 0.05485 0.07183 0.08460 0.09395 0.10174 0.11712 0.12633 0.13319 0.14225 0.15412 0.15847 0.16475 0.17575 0.18523 0.18997 0.21602 0.22025 0.23737 0.24934 0.25218 0.27372 0.27812 0.28827 0.30235 0.31482 0.32256 0.34121 0.34658 0.35397 0.37413 0.37736 0.38581 0.38862 0.40037 0.42238 0.45258 0.46326 0.47355 0.48596 0.50743 0.54052 0.55333 0.56267 0.57326 0.60339 0.61849 0.63451 0.67569 0.68068 0.69817 0.73284 0.73932 0.81237 0.82405 0.87533 0.90611 0.91768 0.93526 0.96671 0.98639 1.04522 1.06023 1.06589 1.07861 1.10546 1.10972 1.14009 1.22510 1.29187 1.32315 1.37183 1.44335 1.54304 1.74063 22.26710 22.51603 22.53020 22.57367 22.62690 22.64012 22.66874 22.75241 31.34336 41.44856 41.55306</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C 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="20">-0.208048 -0.208479 0.018562 0.533619 -0.528016 -0.524906 -0.403777 0.383788 -0.668910 -0.186102 -0.373537 0.219278 0.213048 0.290643 0.242971 0.221734 0.224720 0.227716 0.237875 0.287819</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.208048 -0.208479 0.018562 0.533619 -0.095690 -0.234263 -0.160806 0.383788 0.005261 0.051773 -0.085718</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.04626455e+00 8.90912494e-01 -7.57405655e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38451426e+02 9.53223322e-01 1.13433662e+02 -6.03046457e+00 5.32278384e+00 5.25456304e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.9696 -6.6006 -0.0004 0.0002 0.0006 6.0111 14.7999 59.3730 125.3049</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">-8.3407 59.2932 125.3028 171.0950 183.5426 234.0980 301.6774 349.3890 388.4034 425.5997 482.3501 524.7862 565.6537 655.5780 692.4276 705.9317 742.5825 786.4538 818.5822 861.0205 928.0367 954.3852 979.8508 989.8674 999.2157 1047.9388 1064.4071 1089.2151 1099.3893 1176.1532 1208.0352 1229.0834 1242.0241 1297.9994 1313.3024 1367.5573 1390.2288 1398.6667 1435.9062 1471.4692 1472.4568 1482.3719 1491.5838 1588.9428 1616.9935 2983.2950 2994.8308 3046.5870 3084.3063 3087.2192 3130.0128 3157.2722 3164.8823 3188.2870</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">2.5923 10.4716 3.6139 4.6150 2.0648 1.5278 3.5162 3.0854 5.8002 3.2971 4.8288 5.9284 4.3098 7.5243 2.2242 5.5391 7.2706 1.1732 1.4828 4.0343 1.4249 1.3925 2.3906 6.1338 1.3522 1.5906 1.9722 2.0639 1.3976 1.1370 4.1512 3.3467 1.2765 1.2836 1.5107 10.8857 1.1995 6.4013 2.7402 1.1281 1.2322 1.7033 1.1192 6.5164 6.9891 1.0348 1.0603 1.1018 1.1003 1.1014 1.0890 1.0935 1.0922 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0001 0.0217 0.0334 0.0796 0.0410 0.0493 0.1885 0.2219 0.5155 0.3519 0.6619 0.9620 0.8125 1.9053 0.6283 1.6263 2.3622 0.4275 0.5854 1.7622 0.7230 0.7473 1.3523 3.5410 0.7954 1.0291 1.3165 1.4427 0.9953 0.9267 3.5693 2.9787 1.1602 1.2742 1.5352 11.9949 1.3659 7.3781 3.3287 1.4391 1.5740 2.2053 1.4670 9.6933 10.7668 5.4263 5.6030 6.0255 6.1671 6.1851 6.2857 6.4224 6.4457 6.5648</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.3500 0.0281 0.1595 1.5450 1.1543 0.6474 0.1649 0.6663 0.5443 0.6515 1.7183 1.7031 4.5456 7.0227 24.9735 19.7727 22.1370 4.0803 36.3620 3.5666 7.2012 10.8463 1.8915 0.1516 1.0272 7.0847 15.1600 18.2848 18.3443 9.8221 133.5266 134.7390 2.6599 0.0799 1.3010 119.1007 9.5580 2.7136 11.0020 13.7458 8.8751 27.0974 17.8824 4.0894 7.2813 31.4181 29.3808 4.2801 48.3869 37.0903 8.8731 13.3619 3.2073 4.0700</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 6 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="3240">0.02 -0.04 0.01 0.08 -0.02 0.06 0.04 -0.02 0.03 0.02 0.07 -0.01 0.03 0.09 0.01 0.04 0.04 0.01 -0.02 0.08 -0.04 0.02 0.02 0.00 -0.17 -0.24 0.00 -0.04 0.05 -0.06 -0.02 0.02 -0.04 0.10 0.23 -0.22 0.13 0.20 0.26 0.07 0.04 0.04 -0.03 0.10 -0.06 -0.22 -0.39 0.23 -0.18 -0.24 0.01 -0.28 -0.33 -0.24 -0.07 0.06 -0.09 -0.03 0.00 -0.05 0.08 -0.07 0.56 -0.05 0.06 -0.47 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.02 -0.03 0.10 0.01 -0.01 -0.02 0.00 0.00 -0.12 0.01 0.00 -0.04 -0.09 0.05 0.18 0.00 0.01 -0.16 0.01 0.01 -0.10 0.06 -0.06 0.14 0.07 -0.06 0.13 0.01 -0.01 0.02 0.00 0.00 -0.14 -0.14 0.08 0.15 -0.08 0.03 0.30 -0.14 0.08 0.17 -0.01 0.02 -0.24 0.01 0.01 -0.09 -0.03 0.01 -0.02 -0.04 0.02 -0.11 -0.03 0.01 -0.01 0.00 0.00 0.18 0.00 0.03 0.03 0.01 -0.01 0.26 -0.03 0.02 0.02 -0.01 0.00 0.09 0.22 -0.12 -0.13 -0.06 0.03 -0.11 -0.05 0.02 -0.09 -0.06 0.09 -0.05 -0.08 0.10 0.00 0.03 -0.03 0.36 -0.05 0.04 -0.05 0.33 -0.20 -0.06 0.19 -0.09 -0.36 0.32 -0.19 -0.09 -0.08 0.05 -0.26 -0.07 0.03 -0.23 0.01 0.01 0.15 -0.03 -0.01 0.14 -0.02 0.01 -0.02 0.00 0.00 0.06 0.03 0.03 0.04 -0.03 0.02 -0.19 0.01 -0.03 0.26 -0.04 0.02 -0.25 0.12 -0.05 -0.03 -0.02 0.00 0.02 -0.05 0.02 -0.27 0.04 0.07 -0.01 -0.01 0.08 0.06 -0.03 0.02 -0.24 0.05 -0.05 0.55 0.08 -0.10 0.06 0.16 0.05 -0.13 0.21 -0.17 -0.06 -0.02 -0.01 0.09 -0.07 0.03 -0.38 -0.03 -0.11 0.00 0.15 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.03 0.02 -0.10 -0.11 0.00 -0.03 0.07 0.01 0.02 0.02 0.04 -0.02 0.08 -0.01 -0.02 -0.03 -0.02 0.02 0.05 0.00 -0.01 0.08 -0.03 -0.27 -0.16 0.13 -0.08 -0.26 -0.15 -0.05 0.07 0.01 0.03 0.01 0.07 0.41 0.03 -0.25 -0.25 -0.42 -0.06 -0.16 0.34 0.25 0.04 0.05 0.00 0.00 0.10 -0.05 0.04 0.07 0.00 -0.10 -0.01 0.01 -0.01 -0.01 0.00 0.03 0.03 -0.01 0.05 0.06 0.01 0.05 -0.02 -0.02 -0.02 0.03 0.00 0.02 -0.06 -0.01 0.01 -0.01 0.01 -0.04 -0.02 0.01 -0.01 -0.06 0.00 0.06 0.08 -0.03 0.07 0.07 0.05 0.09 -0.03 -0.03 -0.04 0.06 0.00 0.51 -0.01 -0.17 -0.28 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               <property dictRef="cc:thermochemistry">
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               <property>
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                        inline="InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
