<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.51784"
                        y3="-0.8671"
                        z3="2.12121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.70755"
                        y3="-0.36457"
                        z3="-1.16703"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.71215"
                        y3="1.63167"
                        z3="-1.38975"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.17288"
                        y3="-0.73234"
                        z3="-0.61105"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.95097"
                        y3="-2.21012"
                        z3="0.39276"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.13246"
                        y3="-1.10995"
                        z3="-0.09849"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.27437"
                        y3="0.38054"
                        z3="0.54447"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52695"
                        y3="-0.05113"
                        z3="1.2311"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.79824"
                        y3="-0.52518"
                        z3="0.53846"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.00128"
                        y3="-0.1549"
                        z3="-0.07513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.12313"
                        y3="1.64542"
                        z3="-0.04423"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.85143"
                        y3="0.57431"
                        z3="0.80882"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.15732"
                        y3="1.11023"
                        z3="-0.66824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.08894"
                        y3="2.00559"
                        z3="-0.64439"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.04113"
                        y3="0.72096"
                        z3="-0.66588"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.69772"
                        y3="-1.51344"
                        z3="1.01344"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.67807"
                        y3="-0.05184"
                        z3="1.23873"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.9603"
                        y3="1.56701"
                        z3="1.30506"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.95484"
                        y3="2.35984"
                        z3="-0.0505"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.11169"
                        y3="1.37593"
                        z3="-1.13943"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19423"
                        y3="2.99143"
                        z3="-1.10224"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.86088"
                        y3="-0.30576"
                        z3="-2.1526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C9H7NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</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/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/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-21392.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=000292227.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 15 22 15 6 6 10 8 9 11 12 10 16 13 14 19 15 17 18 14 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.2076 1.3688 0.9992 1.209 1.2198 1.2185 1.4806 1.4922 1.4039 1.4033 1.5244 1.4003 1.1011 1.406 1.3997 1.0964 1.4941 1.1226 1.1151 1.3942 1.097 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">15 4 4 5 8 8 9 1 1 7 7 7 10 6 6 9 7 7 14 8 8 8 15 15 17 10 10 14 11 11 13 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">22 5 10 10 9 11 11 7 12 12 10 16 16 9 13 13 14 19 19 15 17 18 17 18 18 14 20 20 13 21 21 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">112.9036 125.1698 117.2974 117.5326 117.1732 122.9716 119.8256 121.8912 119.2089 118.8928 119.1887 120.4942 120.3166 119.5191 119.2736 121.2071 120.3411 120.5265 119.1288 115.0886 107.7497 109.0742 109.8314 109.8441 104.7269 119.0539 119.7154 121.2307 120.3775 119.707 119.9141 120.708 110.2034 129.0779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">22 22 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 1 7 7 7 7 7 16 16 6 6 9 9 7 7 19 19 8 8 17 17 18 18 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">3 12 9 13 9 13 1 12 1 12 10 16 10 16 14 19 14 19 15 17 18 15 17 18 6 13 6 13 14 20 14 20 13 21 13 21 2 3 2 3 2 3 11 21 11 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">0.7726 179.6867 -178.0494 1.8096 2.0703 -178.0706 25.8396 -155.137 -152.1741 26.8492 -178.9688 0.7903 -0.8896 178.8696 178.3485 -2.3455 0.3853 179.6913 -138.0512 -15.1505 97.9974 42.8988 165.7995 -81.0526 -179.3466 0.7971 0.8938 -178.9624 179.958 -0.052 -0.1854 179.8046 0.2347 179.8062 -179.0809 0.4906 93.5497 -87.653 -28.2323 150.565 -142.906 35.8913 -0.3343 -179.9049 179.6759 0.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 28777 LenC2= 4947 LenP2D= 17104.</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= 164 RedAO= T EigKep= 6.35D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 16 out of a maximum of 112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00076 0.00231 0.00621 0.01122 0.01633 0.01756 0.02027 0.02040 0.02062 0.02091 0.02103 0.02125 0.02132 0.02283 0.03404 0.04276 0.05708 0.06402 0.09612 0.09982 0.13181 0.15705 0.15961 0.15993 0.16009 0.16119 0.17823 0.21975 0.23101 0.23578 0.23981 0.24996 0.24999 0.25035 0.25311 0.25576 0.25873 0.29428 0.30519 0.31909 0.32051 0.32816 0.33264 0.33607 0.34021 0.34479 0.34580 0.40060 0.41608 0.43553 0.45127 0.45790 0.46403 0.47016 0.47902 0.50635 0.65668 0.95761 0.98803 1.00987</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.22155632D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176831 0.00000268 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000227 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.37903 2.63260 1.88259 2.36679 2.43901 2.43488 2.81636 2.84172 2.68217 2.68698 2.93208 2.65276 2.06726 2.67186 2.67019 2.06811 2.87616 2.07847 2.08400 2.66269 2.06591 2.06770 1.91762 2.17019 2.05355 2.05944 2.04950 2.14675 2.08694 2.11568 2.08340 2.08363 2.07459 2.09662 2.11198 2.07588 2.07146 2.13584 2.09938 2.10246 2.08086 1.97652 1.85927 1.91935 1.90396 1.88326 1.92148 2.06548 2.08534 2.13237 2.10411 2.08992 2.08914 2.14084 1.93659 2.20575 0.02391 -3.11326 3.13934 -0.00231 -0.00238 3.13915 -0.06553 3.04270 3.07844 -0.09651 -3.13122 0.00849 0.00808 -3.13540 3.13517 -0.04001 -0.00399 3.10401 -1.87184 0.22110 2.30296 1.30249 -2.88775 -0.80589 3.13615 -0.00538 -0.00354 3.13811 3.14009 0.00014 -0.00156 -3.14151 -0.00307 3.13457 -3.11149 0.02615 1.55676 -1.58021 -0.51047 2.63575 -2.59774 0.54848 0.00580 -3.13184 -3.13749 0.00806</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00001 0.00002 0.00000 -0.00005 0.00006 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00007 0.00006 0.00001 0.00000 0.00003 0.00003 -0.00016 -0.00007 0.00000 0.00001 0.00005 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00009 0.00009 0.00006 -0.00004 -0.00002 0.00004 0.00004 -0.00008 0.00001 -0.00007 0.00005 -0.00024 0.00006 0.00006 0.00014 0.00006 -0.00007 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00012 0.00020 0.00003 0.00005 0.00013 0.00015 -0.00076 -0.00074 -0.00087 -0.00084 0.00000 -0.00002 0.00010 0.00008 -0.00002 -0.00042 -0.00012 -0.00053 0.00115 0.00122 0.00120 0.00113 0.00119 0.00117 0.00002 0.00000 0.00005 0.00003 -0.00011 -0.00005 -0.00009 -0.00003 0.00004 -0.00001 0.00044 0.00039 0.00345 0.00353 0.00343 0.00352 0.00341 0.00349 0.00007 0.00011 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00002 0.00001 0.00001 -0.00003 0.00007 0.00004 -0.00007 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00015 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00004 -0.00014 0.00008 0.00006 -0.00007 0.00007 0.00000 -0.00006 -0.00004 0.00010 0.00004 -0.00003 -0.00001 0.00002 0.00004 -0.00006 -0.00004 0.00004 0.00000 -0.00019 0.00005 0.00009 -0.00018 0.00002 0.00021 0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00009 0.00006 0.00035 0.00042 0.00006 0.00011 0.00001 0.00006 -0.00020 -0.00025 0.00008 0.00003 0.00014 0.00021 -0.00012 -0.00006 -0.00003 -0.00009 0.00025 0.00019 0.00014 -0.00016 0.00018 0.00020 -0.00011 0.00023 0.00007 0.00003 0.00001 -0.00004 -0.00010 -0.00003 -0.00005 0.00002 -0.00029 -0.00011 -0.00023 -0.00005 0.00021 0.00028 0.00038 0.00046 0.00022 0.00029 0.00018 0.00001 0.00011 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00005 0.00007 0.00001 -0.00004 0.00010 0.00007 -0.00023 -0.00003 0.00003 0.00001 0.00006 0.00002 0.00000 0.00006 -0.00001 -0.00004 0.00011 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00018 0.00010 0.00008 -0.00007 0.00010 -0.00003 -0.00006 -0.00013 0.00019 0.00010 -0.00007 -0.00003 0.00006 0.00008 -0.00014 -0.00003 -0.00003 0.00004 -0.00043 0.00011 0.00015 -0.00004 0.00008 0.00014 0.00007 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00047 0.00062 0.00009 0.00015 0.00014 0.00020 -0.00096 -0.00099 -0.00079 -0.00082 0.00015 0.00018 -0.00002 0.00002 -0.00005 -0.00051 0.00013 -0.00034 0.00130 0.00106 0.00138 0.00132 0.00109 0.00140 0.00010 0.00003 0.00006 -0.00001 -0.00021 -0.00007 -0.00014 -0.00001 -0.00025 -0.00012 0.00021 0.00034 0.00365 0.00381 0.00381 0.00397 0.00362 0.00378 0.00025 0.00012 0.00011 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.37908 2.63267 1.88260 2.36675 2.43910 2.43494 2.81613 2.84168 2.68219 2.68699 2.93213 2.65278 2.06726 2.67192 2.67018 2.06807 2.87627 2.07842 2.08397 2.66268 2.06590 2.06769 1.91762 2.17001 2.05365 2.05952 2.04942 2.14685 2.08691 2.11562 2.08327 2.08381 2.07469 2.09655 2.11195 2.07595 2.07154 2.13570 2.09936 2.10242 2.08091 1.97609 1.85938 1.91951 1.90391 1.88334 1.92162 2.06554 2.08529 2.13235 2.10414 2.08991 2.08913 2.14086 1.93654 2.20577 0.02438 -3.11264 3.13943 -0.00216 -0.00225 3.13936 -0.06649 3.04171 3.07765 -0.09733 -3.13107 0.00867 0.00806 -3.13538 3.13513 -0.04052 -0.00387 3.10368 -1.87054 0.22216 2.30434 1.30381 -2.88667 -0.80449 3.13625 -0.00536 -0.00348 3.13810 3.13987 0.00007 -0.00171 -3.14151 -0.00332 3.13445 -3.11128 0.02649 1.56041 -1.57640 -0.50666 2.63972 -2.59412 0.55226 0.00605 -3.13172 -3.13738 0.00804</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">0.000056 0.000015 0.007901 0.001768</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">-8.801725e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 15 22 15 6 6 10 8 9 11 12 10 16 13 14 19 15 17 18 14 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.2589 1.3931 0.9962 1.2525 1.2907 1.2885 1.4904 1.5038 1.4193 1.4219 1.5516 1.4038 1.0939 1.4139 1.413 1.0944 1.522 1.0999 1.1028 1.409 1.0932 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">15 4 4 5 8 8 9 1 1 7 7 7 10 6 6 9 7 7 14 8 8 8 15 15 17 10 10 14 11 11 13 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">22 5 10 10 9 11 11 7 12 12 10 16 16 9 13 13 14 19 19 15 17 18 17 18 18 14 20 20 13 21 21 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">109.8716 124.343 117.6595 117.9975 117.4276 122.9996 119.5727 121.2195 119.3702 119.383 118.8651 120.1272 121.0076 118.9394 118.6859 122.3746 120.2858 120.4619 119.2247 113.2463 106.5282 109.9709 109.0887 107.9027 110.0924 118.343 119.4811 122.1758 120.5568 119.7437 119.6992 122.6613 110.9582 126.38</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">22 22 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 1 7 7 7 7 7 16 16 6 6 9 9 7 7 19 19 8 8 17 17 18 18 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">15 15 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">3 12 9 13 9 13 1 12 1 12 10 16 10 16 14 19 14 19 15 17 18 15 17 18 6 13 6 13 14 20 14 20 13 21 13 21 2 3 2 3 2 3 11 21 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">1.3699 -178.3764 179.8709 -0.1323 -0.1365 179.8602 -3.7545 174.334 176.3818 -5.5298 -179.4058 0.4863 0.4629 -179.6451 179.6321 -2.2922 -0.2289 177.8469 -107.2485 12.668 131.9499 74.6273 -165.4561 -46.1743 179.6881 -0.3085 -0.203 179.8004 179.9138 0.0082 -0.0896 -179.9952 -0.1759 179.5975 -178.2753 1.498 89.1956 -90.5391 -29.2479 151.0174 -148.8395 31.4258 0.3324 -179.4411 -179.7647</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.517839"
                                 y3="-0.867101"
                                 z3="2.121214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.707547"
                                 y3="-0.364568"
                                 z3="-1.167032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.712147"
                                 y3="1.631665"
                                 z3="-1.38975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.172881"
                                 y3="-0.732338"
                                 z3="-0.61105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.950967"
                                 y3="-2.210117"
                                 z3="0.392761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.132459"
                                 y3="-1.10995"
                                 z3="-0.098486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.274369"
                                 y3="0.380537"
                                 z3="0.544472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.526951"
                                 y3="-0.051125"
                                 z3="1.231101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.79824"
                                 y3="-0.525175"
                                 z3="0.538455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.00128"
                                 y3="-0.154904"
                                 z3="-0.075127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.123126"
                                 y3="1.645419"
                                 z3="-0.044225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.851428"
                                 y3="0.574313"
                                 z3="0.808817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.157319"
                                 y3="1.110233"
                                 z3="-0.668242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.088944"
                                 y3="2.005589"
                                 z3="-0.644391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.041129"
                                 y3="0.720959"
                                 z3="-0.665881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.697718"
                                 y3="-1.513438"
                                 z3="1.013438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.678066"
                                 y3="-0.051842"
                                 z3="1.238734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.960303"
                                 y3="1.567007"
                                 z3="1.305057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.954844"
                                 y3="2.359837"
                                 z3="-0.050496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.111686"
                                 y3="1.375929"
                                 z3="-1.139427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.194234"
                                 y3="2.991432"
                                 z3="-1.10224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.860879"
                                 y3="-0.305761"
                                 z3="-2.152602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H7NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/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">1.1587241 0.3339498 0.2961052</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13247 0.85917 0.97693 0.84931 1.35043 1.01759 1.02993 0.42458 0.25811 0.25369 1.13232 0.85942 0.95387 0.86931 1.21347 1.17923 1.07116 0.45145 0.38938 0.27634 1.13245 0.85922 0.97378 0.83293 1.07299 1.12075 1.21820 0.36381 0.29829 0.33679 1.13260 0.85893 0.98253 0.90705 1.01862 1.29562 1.03505 0.23017 0.39648 0.32252 1.13260 0.85892 0.98334 0.90599 1.33834 0.97030 1.03991 0.41636 0.20312 0.32314 1.15949 0.83052 0.90138 0.55741 1.00786 0.99724 0.98051 0.15385 0.13633 0.24021 1.17431 0.81384 0.75436 0.44610 0.89623 0.90836 0.82732 -0.06709 -0.22874 0.13476 1.17455 0.81378 0.79577 0.30895 0.92589 0.77595 0.79810 0.04398 0.13239 0.09972 1.17436 0.81391 0.75393 0.59839 0.89031 0.94807 0.78074 0.14061 0.21787 0.18298 1.17436 0.81391 0.76704 0.36406 0.84609 0.87069 0.87333 -0.06284 -0.11077 0.12114 1.17440 0.81392 0.75969 0.56949 0.93636 0.91340 0.76224 0.12819 0.10682 0.16219 1.17417 0.81411 0.72549 0.69862 0.90694 0.95343 0.86505 0.17477 0.21114 0.08270 1.17439 0.81401 0.75796 0.56663 0.94679 0.88695 0.78230 0.16008 0.08466 0.19004 1.17437 0.81409 0.75603 0.52463 0.90020 0.92651 0.80025 -0.03662 0.14505 0.20643 1.17457 0.81395 0.80979 0.20510 0.75135 0.79771 0.92404 0.13224 0.08446 0.10573 0.49931 0.18385 0.49341 0.22183 0.49728 0.24230 0.51005 0.21027 0.50531 0.20510 0.51440 0.23599 0.46773 0.14588</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6109 3.7860 -1.6497</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4857</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.1063 -88.2975 -85.9135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7033 3.0222 6.4069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6672 0.1416 2.5256 7.7033 3.0222 6.4069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.0341 -18.9740 -27.5662 -0.7462 23.4197 -9.9384 -9.5921 -13.3345 -3.9154 -22.6931</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3351.3090 -780.0909 -525.2982 347.7428 130.3350 308.9128 112.4010 94.1874 145.2223 -728.5117 -529.3941 -227.4101 72.3216 -34.8103 93.8620</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.640983"
                                 y3="-1.448032"
                                 z3="1.31814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.321552"
                                 y3="-0.173377"
                                 z3="-0.860166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.079033"
                                 y3="1.713639"
                                 z3="-1.396782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.48337"
                                 y3="-0.527993"
                                 z3="-0.227605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.1980"
                                 y3="-2.132032"
                                 z3="0.760949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.353614"
                                 y3="-0.982547"
                                 z3="0.200011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.233913"
                                 y3="0.241321"
                                 z3="0.330732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.54644"
                                 y3="-0.287399"
                                 z3="0.839707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.90856"
                                 y3="-0.58657"
                                 z3="0.485273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.151661"
                                 y3="-0.117498"
                                 z3="0.032204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.098767"
                                 y3="1.516028"
                                 z3="-0.284596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.797649"
                                 y3="0.629823"
                                 z3="0.815141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.30632"
                                 y3="1.148133"
                                 z3="-0.578812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.16488"
                                 y3="1.959273"
                                 z3="-0.735496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.380065"
                                 y3="0.814166"
                                 z3="-0.57888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.813926"
                                 y3="-1.571351"
                                 z3="0.952141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.549779"
                                 y3="0.150365"
                                 z3="1.458693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.54142"
                                 y3="1.62709"
                                 z3="1.210093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.975619"
                                 y3="2.151467"
                                 z3="-0.442888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.297008"
                                 y3="1.466138"
                                 z3="-0.914328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.257573"
                                 y3="2.939029"
                                 z3="-1.213734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.672592"
                                 y3="-0.053071"
                                 z3="-1.784696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H7NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.681740 0.000000 4.408509 2.322206 0.000000 6.383063 8.834734 7.973821 0.000000 4.918747 7.937758 7.671123 2.280867 0.000000 5.139347 7.790180 7.155286 1.290667 1.288481 0.000000 2.410132 4.277734 3.639607 4.812103 4.194748 3.792794 0.000000 1.258931 3.256350 3.369700 6.128265 5.091029 4.990287 1.503771 0.000000 2.817082 5.416180 4.973328 3.645667 2.775966 2.493283 1.419342 2.498429 0.000000 4.219964 6.534671 5.723218 2.381779 2.384165 1.490356 2.430808 3.789046 1.403780 0.000000 3.705786 4.584461 3.187161 5.017693 5.026945 4.289132 1.421890 2.571413 2.455265 2.798785 0.000000 2.430713 2.402928 2.479202 7.445878 6.601408 6.388753 2.637865 1.551588 3.914641 5.066275 3.046104 0.000000 5.091139 6.764188 5.476395 2.769890 3.653702 2.498637 2.846464 4.349334 2.468847 1.413889 2.450786 5.316225 0.000000 4.868266 5.887671 4.302142 4.178136 4.807463 3.784183 2.458622 3.857467 2.835012 2.424063 1.413003 4.457976 1.409037 0.000000 3.426460 1.393111 1.252452 7.984885 7.331177 7.012652 3.324729 2.566713 4.635384 5.642820 3.368402 1.522001 5.696184 4.689597 0.000000 2.485104 5.622448 5.609254 3.993146 2.456568 2.713375 2.184009 2.689331 1.093944 2.179336 3.448831 4.231715 3.459284 3.928943 5.062043 0.000000 2.493618 2.465269 3.289250 8.236215 7.157423 7.108066 3.503646 2.141997 4.622489 5.883284 4.100436 1.099881 6.280196 5.505871 2.149684 4.718349 0.000000 3.206062 3.270555 2.663141 7.487257 6.875585 6.525480 2.831646 2.189164 4.162693 5.143541 2.865830 1.102807 5.189428 4.199085 2.136492 4.642726 1.805355 0.000000 4.062059 4.095643 2.350736 6.084933 6.100547 5.383086 2.190268 2.814063 3.450863 3.892787 1.094398 2.686603 3.434571 2.168938 2.754674 4.359810 3.774483 2.336461 0.000000 6.153052 7.793164 6.399056 2.419835 3.970287 2.690913 3.939258 5.441554 3.446328 2.171554 3.454032 6.390253 1.093234 2.195708 6.717209 4.344622 7.364847 6.215007 4.352846 0.000000 5.835950 6.398337 4.510126 4.837195 5.777567 4.665921 3.447830 4.742250 3.929158 3.419665 2.174370 5.088575 2.170323 1.094177 5.140600 5.023083 6.166777 4.693449 2.490302 2.533446 0.000000 4.556771 0.996222 2.410638 9.299555 8.529279 8.320034 4.925807 4.088426 6.048689 7.062273 5.062830 3.277333 7.183471 6.263100 1.968938 6.316433 3.438265 4.041485 4.508664 8.159660 6.666747 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3260826 0.2977434 0.2564243</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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 28777 LenC2= 4886 LenP2D= 16823.</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= 164 RedAO= T EigKep= 6.87D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">-776.581852266044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.596957501431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015105235387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.374595242704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.222362258726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.738767399327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.364172156623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.897938225029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159170825702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.624483019525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.273455205504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.955694198270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331211178745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.993516046189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037821847919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.995973968916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002457922727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996855384399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000881415482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996864340499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008956101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996870799768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006459268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996933280809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062481041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996906024283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027256526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996936503562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030479279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996938061986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001558424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996938397466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996938423764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996938434978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996938435592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.996938435664</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">-776.996938435684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-776.996938436</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.746964876397e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.707447589865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.211876570851e+03</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=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   402653184 MDV=   311014720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014720 LenY=   310987383</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.42061809e+00 1.48951034e+00 -6.49032506e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661021 -0.054664607 0.056044348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014721126 -0.027991646 -0.006683537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021178079 0.055876182 -0.035544225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081850904 0.031308013 -0.040869654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015955150 -0.087205900 0.039678051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052975866 0.044784756 0.000919075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001224867 -0.003027844 0.002841150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454214 0.043349588 -0.044065205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006978561 -0.013809847 0.004184986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011451581 0.008066777 0.000978432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009931718 0.011855113 -0.001510120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022723931 0.005593241 0.018272957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015187803 -0.001149797 -0.005348812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506208 0.009849945 -0.003194695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018811243 -0.030060090 0.021789802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180857 0.004060948 -0.001810100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011525959 0.004025452 -0.005920237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004062381 -0.002083623 -0.005395348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389545 -0.001493144 0.000256716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526577 -0.001554203 0.001156019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374800 0.001280129 -0.000307537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984143 0.002990557 0.004527933</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087205900</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025654342</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021741589296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021951573426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209984130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021946583972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004989454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021953452939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006868968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021953194943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000257996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021984314285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031119342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021971967814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012346471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021984349727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012381913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021985171661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000821935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021985191587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021985209010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021985209216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021985209215</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">-777.021985209225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-777.021985209</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.736443310354e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.658887954573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.188306037998e+03</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=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   402653184 MDV=   311014720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014720 LenY=   310987383</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="164">-18.838742 -18.812292 -18.812058 -18.796579 -18.789658 -14.222650 -10.071371 -10.029246 -9.993166 -9.962164 -9.958744 -9.955607 -9.954505 -9.951710 -9.950029 -1.121981 -1.046708 -0.987191 -0.966959 -0.966284 -0.836369 -0.765368 -0.741364 -0.726963 -0.659766 -0.624843 -0.590295 -0.571588 -0.525131 -0.507587 -0.480546 -0.478356 -0.471928 -0.468676 -0.453212 -0.443416 -0.436242 -0.424123 -0.413677 -0.393297 -0.385368 -0.380023 -0.365578 -0.364033 -0.349729 -0.349222 -0.304210 -0.281349 -0.278387 -0.271462 -0.267819 -0.263761 -0.249837 -0.237262 -0.150357 -0.132254 -0.081983 -0.068553 -0.036674 0.015208 0.043906 0.068902 0.080012 0.093778 0.102341 0.112702 0.113388 0.129362 0.139696 0.143530 0.147429 0.162899 0.178841 0.180733 0.195773 0.211946 0.222585 0.231855 0.237052 0.252858 0.261628 0.277131 0.284928 0.299307 0.309484 0.311576 0.320152 0.332773 0.337296 0.339875 0.348156 0.351705 0.369135 0.379472 0.391938 0.401887 0.414456 0.417799 0.432411 0.450275 0.462734 0.476877 0.493591 0.496600 0.524091 0.534417 0.545158 0.567911 0.578449 0.590459 0.607160 0.621183 0.638207 0.651789 0.664800 0.669728 0.691864 0.722490 0.724552 0.729309 0.765858 0.782062 0.795775 0.805993 0.820333 0.831301 0.848718 0.885939 0.898489 0.931375 0.938298 0.958625 0.989239 1.003901 1.051498 1.058923 1.101967 1.124516 1.168114 1.230712 1.285000 1.329676 1.360481 1.433001 1.535934 1.571760 1.635242 1.638541 1.736352 22.227947 22.389117 22.481734 22.513617 22.565421 22.590387 22.623871 22.668395 22.736941 31.329559 41.420865 41.437312 41.487709 41.506424 41.543306</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T06:34:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O N C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.152211 -0.395958 -0.209207 -0.179551 -0.172024 0.035204 0.340541 0.130909 -0.501184 0.342988 -0.326698 -0.606406 -0.363815 -0.210941 0.201071 0.316841 0.284762 0.260425 0.279677 0.289590 0.249603 0.386385</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6295 4.3801 -1.2251</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.1734 -90.7915 -83.8541</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2340 0.9085 6.2834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9004 -1.5185 5.4189 7.2340 0.9085 6.2834</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.2324 -15.1296 -4.8967 9.7238 28.1992 -30.6876 -12.0676 -13.5072 -8.2877 -18.7823</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3896.1298 -801.3523 -372.8411 364.5217 80.8135 305.0500 163.2904 -39.3235 170.6760 -844.8345 -586.0693 -210.3832 108.5017 -70.6267 100.8181</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">-777.0219852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.9E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.863E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8998477,-1.1289683,4.028816,5.3782972,0.6754449,4.6715888</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H7N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4279696 1.7232669 -0.4819772</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.6409829"
                        y3="-1.44803192"
                        z3="1.31813967">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006752 0.000003314 -0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019669 -0.000010024 0.000010579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009539 -0.000037896 0.000033672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000060878 0.000002704 -0.000014119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020062 -0.000031064 0.000004850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000108755 0.000055180 -0.000015306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011090 -0.000008668 -0.000019106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002649 -0.000007419 -0.000023459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001288 0.000017472 -0.000003048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000061823 -0.000055268 0.000011719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000288 0.000021578 0.000015615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013712 0.000011555 0.000102861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016323 0.000023805 0.000004154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001296 -0.000007885 -0.000010613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014301 0.000053382 -0.000071988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000794 -0.000000966 -0.000004341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003684 -0.000011000 -0.000016672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009752 -0.000011945 -0.000006222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010696 -0.000004252 0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005092 0.000003206 0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003229 0.000001087 0.000004308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002647 -0.000006896 -0.000003989</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.32155191"
                        y3="-0.17337721"
                        z3="-0.86016594"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.07903294"
                        y3="1.71363915"
                        z3="-1.39678237"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.48336959"
                        y3="-0.52799305"
                        z3="-0.22760454"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.19799978"
                        y3="-2.13203191"
                        z3="0.76094949"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.35361389"
                        y3="-0.98254711"
                        z3="0.20001116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.23391256"
                        y3="0.24132131"
                        z3="0.33073227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54643955"
                        y3="-0.28739855"
                        z3="0.83970689"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.90855997"
                        y3="-0.58657008"
                        z3="0.48527292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.15166063"
                        y3="-0.11749799"
                        z3="0.03220436"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.09876677"
                        y3="1.51602846"
                        z3="-0.28459625"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79764934"
                        y3="0.62982259"
                        z3="0.81514107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30631998"
                        y3="1.14813312"
                        z3="-0.57881182"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.16487955"
                        y3="1.95927302"
                        z3="-0.73549642"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38006522"
                        y3="0.81416552"
                        z3="-0.57888046"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81392587"
                        y3="-1.57135083"
                        z3="0.95214081"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.54977896"
                        y3="0.15036496"
                        z3="1.45869296"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.54141957"
                        y3="1.62709019"
                        z3="1.21009326"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.97561871"
                        y3="2.15146669"
                        z3="-0.44288847"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.29700803"
                        y3="1.46613751"
                        z3="-0.91432812"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25757298"
                        y3="2.93902855"
                        z3="-1.21373409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.67259186"
                        y3="-0.05307143"
                        z3="-1.78469637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H7NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.64098"
                        y3="-1.44803"
                        z3="1.31814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.32155"
                        y3="-0.17338"
                        z3="-0.86017"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.07903"
                        y3="1.71364"
                        z3="-1.39678"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.48337"
                        y3="-0.52799"
                        z3="-0.22761"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.1980"
                        y3="-2.13203"
                        z3="0.76095"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.35361"
                        y3="-0.98255"
                        z3="0.20001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.23391"
                        y3="0.24132"
                        z3="0.33073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54644"
                        y3="-0.2874"
                        z3="0.83971"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.90856"
                        y3="-0.58657"
                        z3="0.48527"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.15166"
                        y3="-0.1175"
                        z3="0.0322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.09877"
                        y3="1.51603"
                        z3="-0.2846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79765"
                        y3="0.62982"
                        z3="0.81514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30632"
                        y3="1.14813"
                        z3="-0.57881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.16488"
                        y3="1.95927"
                        z3="-0.7355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38007"
                        y3="0.81417"
                        z3="-0.57888"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81393"
                        y3="-1.57135"
                        z3="0.95214"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.54978"
                        y3="0.15037"
                        z3="1.45869"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.54142"
                        y3="1.62709"
                        z3="1.21009"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.97562"
                        y3="2.15147"
                        z3="-0.44289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.29701"
                        y3="1.46614"
                        z3="-0.91433"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25757"
                        y3="2.93903"
                        z3="-1.21373"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.67259"
                        y3="-0.05307"
                        z3="-1.7847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C9H7NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</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/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/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-22193.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=000292227-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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 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">0.000114 0.000036 0.029690 0.009561</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.421345e-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">919.9155920134</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.640983"
                                 y3="-1.448032"
                                 z3="1.31814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.321552"
                                 y3="-0.173377"
                                 z3="-0.860166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.079033"
                                 y3="1.713639"
                                 z3="-1.396782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.48337"
                                 y3="-0.527993"
                                 z3="-0.227605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.1980"
                                 y3="-2.132032"
                                 z3="0.760949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.353614"
                                 y3="-0.982547"
                                 z3="0.200011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.233913"
                                 y3="0.241321"
                                 z3="0.330732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.54644"
                                 y3="-0.287399"
                                 z3="0.839707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.90856"
                                 y3="-0.58657"
                                 z3="0.485273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.151661"
                                 y3="-0.117498"
                                 z3="0.032204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.098767"
                                 y3="1.516028"
                                 z3="-0.284596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.797649"
                                 y3="0.629823"
                                 z3="0.815141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.30632"
                                 y3="1.148133"
                                 z3="-0.578812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.16488"
                                 y3="1.959273"
                                 z3="-0.735496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.380065"
                                 y3="0.814166"
                                 z3="-0.57888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.813926"
                                 y3="-1.571351"
                                 z3="0.952141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.549779"
                                 y3="0.150365"
                                 z3="1.458693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.54142"
                                 y3="1.62709"
                                 z3="1.210093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.975619"
                                 y3="2.151467"
                                 z3="-0.442888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.297008"
                                 y3="1.466138"
                                 z3="-0.914328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.257573"
                                 y3="2.939029"
                                 z3="-1.213734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.672592"
                                 y3="-0.053071"
                                 z3="-1.784696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H7NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.681740 0.000000 4.408509 2.322206 0.000000 6.383063 8.834735 7.973821 0.000000 4.918747 7.937758 7.671123 2.280867 0.000000 5.139347 7.790180 7.155286 1.290668 1.288481 0.000000 2.410132 4.277734 3.639606 4.812104 4.194749 3.792795 0.000000 1.258930 3.256350 3.369700 6.128266 5.091030 4.990288 1.503771 0.000000 2.817082 5.416180 4.973328 3.645668 2.775966 2.493283 1.419342 2.498430 0.000000 4.219965 6.534672 5.723218 2.381780 2.384165 1.490356 2.430809 3.789047 1.403781 0.000000 3.705785 4.584461 3.187161 5.017694 5.026945 4.289132 1.421890 2.571413 2.455265 2.798785 0.000000 2.430713 2.402928 2.479201 7.445878 6.601408 6.388752 2.637864 1.551587 3.914640 5.066276 3.046103 0.000000 5.091139 6.764188 5.476395 2.769890 3.653702 2.498637 2.846465 4.349334 2.468847 1.413889 2.450786 5.316225 0.000000 4.868266 5.887671 4.302143 4.178136 4.807463 3.784182 2.458622 3.857468 2.835012 2.424062 1.413004 4.457976 1.409036 0.000000 3.426460 1.393112 1.252452 7.984885 7.331178 7.012652 3.324728 2.566713 4.635384 5.642820 3.368402 1.522000 5.696184 4.689597 0.000000 2.485104 5.622448 5.609254 3.993146 2.456568 2.713375 2.184009 2.689331 1.093945 2.179336 3.448831 4.231715 3.459285 3.928943 5.062043 0.000000 2.493618 2.465269 3.289250 8.236216 7.157423 7.108066 3.503646 2.141996 4.622489 5.883285 4.100436 1.099881 6.280196 5.505872 2.149683 4.718350 0.000000 3.206062 3.270554 2.663140 7.487258 6.875585 6.525481 2.831646 2.189164 4.162693 5.143541 2.865830 1.102806 5.189428 4.199086 2.136491 4.642727 1.805355 0.000000 4.062059 4.095643 2.350736 6.084933 6.100548 5.383087 2.190268 2.814064 3.450864 3.892788 1.094399 2.686602 3.434571 2.168938 2.754674 4.359811 3.774483 2.336461 0.000000 6.153053 7.793164 6.399056 2.419835 3.970288 2.690913 3.939258 5.441555 3.446328 2.171554 3.454032 6.390253 1.093234 2.195708 6.717209 4.344622 7.364848 6.215007 4.352847 0.000000 5.835950 6.398337 4.510126 4.837195 5.777568 4.665921 3.447830 4.742251 3.929158 3.419666 2.174371 5.088575 2.170324 1.094178 5.140600 5.023083 6.166778 4.693450 2.490302 2.533446 0.000000 4.556771 0.996222 2.410637 9.299555 8.529279 8.320034 4.925807 4.088426 6.048689 7.062273 5.062830 3.277332 7.183471 6.263101 1.968938 6.316433 3.438265 4.041484 4.508663 8.159661 6.666747 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H7NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.23989"
                                 y3="-2.260732"
                                 z3="-0.34177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.232444"
                                 y3="-0.584824"
                                 z3="0.996574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.363303"
                                 y3="1.510209"
                                 z3="0.498511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.528427"
                                 y3="0.374991"
                                 z3="0.381406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.598714"
                                 y3="-1.707527"
                                 z3="0.348117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.521606"
                                 y3="-0.424069"
                                 z3="0.264618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.20479"
                                 y3="-0.084237"
                                 z3="-0.354877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.373598"
                                 y3="-1.01907"
                                 z3="-0.500838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.068493"
                                 y3="-0.662437"
                                 z3="-0.112048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.182697"
                                 y3="0.181717"
                                 z3="0.016618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.326667"
                                 y3="1.329066"
                                 z3="-0.452292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.760467"
                                 y3="-0.447703"
                                 z3="-0.897772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.081821"
                                 y3="1.588648"
                                 z3="-0.080601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.812239"
                                 y3="2.153786"
                                 z3="-0.313333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.454722"
                                 y3="0.288303"
                                 z3="0.239238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.171712"
                                 y3="-1.74838"
                                 z3="-0.02966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.377681"
                                 y3="-1.306336"
                                 z3="-1.200321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.651005"
                                 y3="0.255696"
                                 z3="-1.740048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.306493"
                                 y3="1.792295"
                                 z3="-0.604177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.980852"
                                 y3="2.201242"
                                 z3="0.027252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.707222"
                                 y3="3.240663"
                                 z3="-0.383304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.657908"
                                 y3="-0.092073"
                                 z3="1.750653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H7NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3260827 0.2977434 0.2564243</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= 5460 NPrTT= 28777 LenC2= 4886 LenP2D= 16823.</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= 164 RedAO= T EigKep= 6.87D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">-776.579598933441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.596037328262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016438394821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.276821717767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.319215610496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.694238450139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.417416732372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.746772920485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052534470346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.891399077384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144626156899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.926653205850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035254128466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.002552248345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075899042495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.020007024147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017454775802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021648660259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001641636112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021907950659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259290400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021963547059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055596400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021973000497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009453438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021981202496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008201999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993801923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012599426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021997771654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003969732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993216930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004554724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021992106519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001110411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993337999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001231479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993417614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993462118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993475123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993475980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993476011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.021993475991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-777.021993476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.736442972237e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.658887904102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.188306021389e+03</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=93884713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101518 IEndB=      101518 NGot=   402653184 MDV=   311014452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014452 LenY=   310987115</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=  13530 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652796 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=93789927.</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= 13530 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 8.61D-15 1.45D-09 XBig12= 4.65D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 8.61D-15 1.45D-09 XBig12= 2.60D+02 4.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 8.61D-15 1.45D-09 XBig12= 1.09D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 8.61D-15 1.45D-09 XBig12= 1.63D-03 3.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.61D-15 1.45D-09 XBig12= 3.32D-07 6.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 8.61D-15 1.45D-09 XBig12= 3.45D-11 6.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.61D-15 1.45D-09 XBig12= 6.55D-15 1.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 341 with 69 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 124.08 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">172.625 -5.722 137.417 -5.172 -1.719 62.184</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.030 -36.378 388.057 -19.152 -7.206 96.492</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">PT887.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T06:38:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.83874 -18.81229 -18.81206 -18.79658 -18.78966 -14.22265 -10.07137 -10.02925 -9.99316 -9.96216 -9.95874 -9.95561 -9.95450 -9.95171 -9.95003 -1.12198 -1.04671 -0.98719 -0.96696 -0.96629 -0.83637 -0.76537 -0.74136 -0.72696 -0.65977 -0.62484 -0.59030 -0.57159 -0.52513 -0.50759 -0.48055 -0.47835 -0.47193 -0.46868 -0.45321 -0.44342 -0.43624 -0.42412 -0.41368 -0.39330 -0.38537 -0.38002 -0.36558 -0.36403 -0.34973 -0.34922 -0.30421 -0.28135 -0.27839 -0.27146 -0.26782 -0.26376 -0.24984 -0.23726</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.15036 -0.13226 -0.08198 -0.06855 -0.03668 0.01521 0.04391 0.06890 0.08001 0.09378 0.10234 0.11270 0.11338 0.12937 0.13970 0.14353 0.14743 0.16291 0.17883 0.18073 0.19577 0.21195 0.22259 0.23186 0.23707 0.25288 0.26161 0.27711 0.28491 0.29931 0.30950 0.31159 0.32015 0.33277 0.33729 0.33989 0.34819 0.35171 0.36915 0.37950 0.39194 0.40189 0.41446 0.41779 0.43242 0.45028 0.46272 0.47687 0.49361 0.49660 0.52408 0.53441 0.54517 0.56792 0.57845 0.59047 0.60714 0.62122 0.63818 0.65178 0.66479 0.66973 0.69186 0.72250 0.72454 0.72931 0.76586 0.78207 0.79580 0.80601 0.82035 0.83130 0.84873 0.88594 0.89850 0.93138 0.93830 0.95865 0.98923 1.00391 1.05152 1.05896 1.10200 1.12452 1.16810 1.23071 1.28501 1.32967 1.36052 1.43302 1.53591 1.57175 1.63524 1.63855 1.73634 22.22795 22.38912 22.48173 22.51362 22.56542 22.59038 22.62387 22.66840 22.73694 31.32955 41.42087 41.43731 41.48771 41.50642 41.54330</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O N C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.181576 -0.387582 -0.235495 -0.200248 -0.190580 0.024718 0.317095 0.143655 -0.465998 0.374218 -0.330428 -0.601736 -0.350266 -0.214635 0.214966 0.328753 0.284345 0.254916 0.287470 0.293590 0.248031 0.386788</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.181576 -0.000794 -0.235495 -0.200248 -0.190580 0.024718 0.317095 0.143655 -0.137246 0.374218 -0.042958 -0.062475 -0.056676 0.033396 0.214966</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.72625699e+00 1.45172669e+00 -3.92005136e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.72624885e+02 -5.72164536e+00 1.37416675e+02 -5.17164209e+00 -1.71850823e+00 6.21838180e+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">-5.6708 -5.4283 0.0008 0.0008 0.0009 6.3173 19.8253 36.0076 50.5546</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">19.7231 35.9899 50.5510 75.7760 126.3417 135.0704 149.8865 189.2025 250.3332 304.0945 379.3194 414.3048 418.8677 447.8350 473.8713 492.4575 516.9380 559.7587 602.2398 646.6676 650.4829 685.5690 698.9514 712.9138 760.3929 821.0865 841.5102 876.0173 937.7263 957.1661 980.8564 988.5328 1010.5273 1021.1690 1069.1191 1083.5230 1097.8085 1167.3520 1189.6005 1214.8153 1246.2517 1265.5216 1291.8669 1331.7328 1379.1021 1394.7838 1433.8567 1447.8331 1477.2272 1573.1033 1603.4585 1614.0811 1648.7195 3045.4900 3129.9164 3151.4444 3167.0481 3176.2971 3186.7808 3511.5437</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">8.5403 10.7393 13.2321 7.1825 7.6167 8.1252 5.8841 4.8912 6.0066 9.2398 7.5749 3.1784 2.8166 5.0097 6.0662 4.3593 5.4972 3.4545 2.6747 2.3186 4.7972 2.4086 4.3373 8.0213 6.5941 1.6726 4.5963 4.9010 2.2164 1.4571 1.4775 5.3017 1.3963 2.6431 1.8671 2.4723 1.6585 1.4618 1.2392 4.9944 2.7754 1.3791 1.4510 2.0973 11.1417 7.4514 2.8917 1.1128 2.4931 7.1951 8.3581 7.3084 8.3926 1.0594 1.1034 1.0891 1.0941 1.0922 1.0973 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0020 0.0082 0.0199 0.0243 0.0716 0.0873 0.0779 0.1032 0.2218 0.5034 0.6422 0.3214 0.2912 0.5920 0.8026 0.6229 0.8655 0.6377 0.5716 0.5713 1.1959 0.6670 1.2484 2.4020 2.2464 0.6644 1.9177 2.2159 1.1483 0.7865 0.8375 3.0525 0.8401 1.6239 1.2574 1.7101 1.1776 1.1737 1.0332 4.3426 2.5397 1.3013 1.4268 2.1915 12.4852 8.5409 3.5028 1.3743 3.2055 10.4907 12.6611 11.2183 13.4413 5.7895 6.3689 6.3726 6.4658 6.4920 6.5656 7.7311</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.7611 1.8728 0.7199 4.5801 0.6013 2.6783 0.7668 0.7508 2.4614 2.0364 3.5186 2.1688 2.3397 2.1180 5.7654 7.9895 15.9831 46.5179 108.4033 56.6776 55.3871 18.1672 32.9379 7.2342 11.9669 34.3678 5.0769 8.9140 48.6324 7.6204 34.6552 0.1774 2.5831 38.4960 117.0096 200.8283 34.3479 115.3625 49.0886 289.3562 84.8131 11.6235 28.0960 50.9526 101.9023 2.3364 20.6388 26.6077 12.8546 111.1741 138.1634 54.0779 127.8431 2.1313 0.8972 5.2566 7.1414 11.0615 2.7723 41.9670</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.01 0.03 0.31 0.38 0.00 -0.34 -0.02 -0.07 0.07 -0.08 0.00 -0.16 -0.07 0.00 -0.13 -0.07 0.00 -0.10 -0.03 0.01 0.11 -0.02 0.02 0.16 -0.04 0.01 0.05 -0.05 0.01 -0.01 -0.03 0.01 0.13 -0.06 -0.01 0.00 -0.05 0.01 0.01 -0.04 0.01 0.08 0.09 -0.03 -0.08 -0.04 0.01 0.04 -0.11 -0.01 -0.08 -0.15 0.00 0.02 -0.02 0.01 0.19 -0.06 0.00 -0.04 -0.03 0.01 0.11 0.48 -0.02 -0.38 0.00 0.03 -0.15 0.21 -0.07 -0.13 -0.30 -0.14 0.45 0.02 0.00 0.02 0.08 0.02 0.30 0.04 0.01 0.10 0.00 0.03 -0.11 0.01 0.04 -0.09 0.02 0.03 -0.03 0.01 0.02 -0.04 -0.03 0.03 -0.21 0.03 0.06 0.02 -0.02 0.01 -0.16 -0.04 0.02 -0.24 -0.04 -0.06 0.14 0.04 0.03 0.06 0.05 0.08 -0.02 0.09 0.13 0.08 -0.04 0.03 -0.24 -0.03 0.00 -0.17 -0.06 0.01 -0.33 0.15 -0.15 -0.03 0.01 -0.02 0.13 0.10 0.10 0.02 -0.16 0.00 0.06 0.12 0.07 0.63 -0.10 -0.01 -0.51 0.01 0.02 0.03 0.00 -0.03 -0.07 0.01 -0.04 0.04 -0.01 -0.01 -0.06 0.00 0.00 -0.05 0.00 -0.04 -0.15 0.02 -0.06 0.06 0.01 0.00 -0.09 0.01 -0.02 -0.17 -0.03 0.01 0.05 -0.02 -0.01 -0.03 0.04 -0.08 0.14 0.06 -0.11 0.02 0.00 -0.05 -0.18 0.03 0.01 -0.06 0.01 -0.03 -0.23 0.06 0.14 0.01 0.08 0.15 0.22 -0.18 -0.29 -0.02 0.27 -0.07 0.07 -0.02 -0.10 0.10 0.07 -0.06 -0.01 0.01 -0.06 0.02 -0.01 0.10 -0.02 0.02 0.13 0.03 0.01 0.06 0.00 -0.03 0.01 -0.04 -0.07 0.10 -0.07 -0.04 0.15 -0.09 -0.09 0.01 -0.11 -0.11 0.05 -0.13 0.06 -0.06 -0.01 0.06 0.05 0.05 -0.08 0.18 -0.27 -0.09 0.29 0.03 -0.08 0.13 -0.06 -0.12 -0.03 -0.15 -0.16 0.06 -0.17 -0.13 -0.44 0.05 0.21 0.01 0.30 -0.22 -0.02 -0.07 -0.28 -0.02 0.06 0.07 0.07 -0.07 -0.01 0.04 0.02 0.04 0.03 -0.01 0.02 -0.06 -0.13 0.06 -0.02 -0.05 0.02 -0.05 -0.11 0.06 -0.02 0.01 0.05 -0.06 -0.07 -0.03 0.08 -0.19 0.11 -0.01 0.18 0.11 -0.03 0.13 -0.15 0.02 -0.08 -0.01 -0.05 -0.16 0.04 0.15 -0.24 -0.11 0.13 -0.13 0.05 -0.07 -0.10 0.14 0.01 0.31 0.15 -0.03 0.23 -0.36 -0.09 0.06 -0.26 0.06 0.11 0.00 0.00 0.05 -0.19 -0.11 -0.10 0.00 -0.21 -0.03 0.31 -0.08 -0.06 0.12 -0.06 -0.02 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               <property>
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                        <array dataType="xsd:double" id="a1.34" size="3">0.000021223 -0.000039535 0.000045269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000037369 -0.000014658 -0.000013113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000071923 0.000027248 -0.000009722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008952 0.000005104 0.000007540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000005876 -0.000016620 -0.000000567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000021628 -0.000001530 0.000016316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001844 0.000046354 0.000026205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000008158 0.000001644 0.000007119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000006526 -0.000006358 -0.000005632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000018556 0.000006289 0.000001999</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.321552"
                        y3="-0.173377"
                        z3="-0.860166"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.079033"
                        y3="1.713639"
                        z3="-1.396782"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.48337"
                        y3="-0.527993"
                        z3="-0.227605"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.1980"
                        y3="-2.132032"
                        z3="0.760949"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.353614"
                        y3="-0.982547"
                        z3="0.200011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.233913"
                        y3="0.241321"
                        z3="0.330732"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54644"
                        y3="-0.287399"
                        z3="0.839707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.90856"
                        y3="-0.58657"
                        z3="0.485273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.151661"
                        y3="-0.117498"
                        z3="0.032204"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.098767"
                        y3="1.516028"
                        z3="-0.284596"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.797649"
                        y3="0.629823"
                        z3="0.815141"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30632"
                        y3="1.148133"
                        z3="-0.578812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.16488"
                        y3="1.959273"
                        z3="-0.735496"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.380065"
                        y3="0.814166"
                        z3="-0.57888"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.813926"
                        y3="-1.571351"
                        z3="0.952141"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.549779"
                        y3="0.150365"
                        z3="1.458693"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.54142"
                        y3="1.62709"
                        z3="1.210093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.975619"
                        y3="2.151467"
                        z3="-0.442888"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.297008"
                        y3="1.466138"
                        z3="-0.914328"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.257573"
                        y3="2.939029"
                        z3="-1.213734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.672592"
                        y3="-0.053071"
                        z3="-1.784696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7NO5/c11-8(5-9(12)13)6-2-1-3-7(4-6)10(14)15/h1-4,12H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,9,12,7,10,8,15,6,1,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1,15.1/rA:22O1OO1O1O1NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s4s5;;s1s7;s7;s6s9;s7;s8;s10;s11s13;s2s3s12;s9;s12;s12;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
