<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-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="2.6234"
                        y3="-0.0937"
                        z3="2.2663"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.1886"
                        y3="-0.9751"
                        z3="-0.7643"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.1348"
                        y3="0.5179"
                        z3="-0.8223"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.5145"
                        y3="2.1433"
                        z3="0.6052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3915"
                        y3="0.4960"
                        z3="-0.0515"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6265"
                        y3="0.1304"
                        z3="0.1406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.1224"
                        y3="-0.0384"
                        z3="0.9984"/>
                  <atom elementType="C" id="a8" x3="1.0359" y3="1.0266" z3="0.1759"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.9107"
                        y3="0.5456"
                        z3="-1.3364"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4314"
                        y3="0.9434"
                        z3="0.3024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0907"
                        y3="0.3074"
                        z3="0.0645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8223"
                        y3="0.7216"
                        z3="-0.2675"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4037"
                        y3="-0.5348"
                        z3="0.7580"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5769"
                        y3="-1.2406"
                        z3="0.3931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1918"
                        y3="0.0493"
                        z3="-1.5768"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.9384"
                        y3="-0.4910"
                        z3="-0.5296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.9683"
                        y3="-0.0583"
                        z3="-0.4230"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7227"
                        y3="-2.0203"
                        z3="0.2376"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.9184"
                        y3="-1.4293"
                        z3="-0.1706"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0089"
                        y3="2.0746"
                        z3="0.4633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3407"
                        y3="0.9644"
                        z3="-2.1617"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0380"
                        y3="-0.7300"
                        z3="-0.2453"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8737"
                        y3="1.7885"
                        z3="-0.4720"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9809"
                        y3="-0.9547"
                        z3="1.5783"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6773"
                        y3="-1.7354"
                        z3="0.7464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6031"
                        y3="0.0862"
                        z3="-2.5819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6866"
                        y3="-3.0865"
                        z3="0.4420"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.8045"
                        y3="-2.0477"
                        z3="-0.2865"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7414"
                        y3="0.3087"
                        z3="2.3082"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.5590"
                        y3="-1.3098"
                        z3="0.0705"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.8223"
                        y3="-0.1680"
                        z3="-0.8777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C15H12O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/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-5597.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=000226505.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000226505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 29 16 30 17 31 10 7 8 9 10 12 14 13 11 20 15 21 11 22 17 23 16 24 18 25 16 26 19 19 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3637 0.9704 1.361 0.9727 1.3609 0.9727 1.2403 1.3864 1.4734 1.3867 1.4544 1.395 1.3949 1.395 1.3412 1.087 1.3947 1.0869 1.5029 1.084 1.3949 1.0875 1.3949 1.0874 1.3946 1.0858 1.395 1.0866 1.3949 1.3949 1.0862 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 16 17 7 7 8 10 10 12 1 1 5 5 5 11 5 5 15 4 4 6 8 8 10 6 6 17 7 7 16 6 6 18 9 9 16 2 2 13 3 3 12 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">29 30 31 8 9 9 12 14 14 5 13 13 11 20 20 15 21 21 6 11 11 10 22 22 17 23 23 16 24 24 18 25 25 16 26 26 13 15 15 12 19 19 19 27 27 18 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.8504 108.9161 108.9031 120.4629 121.2039 118.3332 120.0005 120.0019 119.9975 121.7907 118.8098 119.3996 124.5342 114.2581 121.2028 119.3983 121.398 119.2036 120.8554 120.5191 118.6112 120.6153 119.7421 119.5798 119.9944 120.7494 119.2557 119.9997 119.6683 120.332 120.0057 122.4284 117.5298 120.0018 119.6707 120.3275 120.0077 119.9954 119.9969 120.0116 119.9913 119.9971 120.0021 120.0323 119.9638 120.0032 120.7177 119.2789</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">29 29 30 30 31 31 8 8 9 9 7 7 9 9 7 7 8 8 12 12 14 14 10 10 14 14 10 10 12 12 1 1 5 5 5 5 20 20 5 5 21 21 4 4 6 6 6 6 23 23 7 7 24 24 6 6 25 25 9 9 26 26 3 3 12 12 14 14 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 16 16 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">5 13 13 15 12 19 1 13 1 13 11 20 11 20 15 21 15 21 4 11 4 11 17 23 17 23 18 25 18 25 16 24 16 24 10 22 10 22 16 26 16 26 8 22 8 22 3 19 3 19 2 15 2 15 19 27 19 27 2 13 2 13 18 28 18 28 17 28 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-1.9737 178.0302 0.0112 179.9971 179.9721 0.0414 -0.0078 179.9883 -179.9707 0.0254 -90.9386 88.2648 89.0253 -91.7713 -0.0261 -179.963 -179.9897 0.0734 28.646 -149.9866 -151.3736 29.9938 179.9819 0.2583 0.0014 -179.7221 -179.9811 2.2619 -0.0007 -177.7577 179.9819 -0.0177 -0.0143 179.986 -179.3238 -2.2179 1.5254 178.6313 0.0156 -179.9833 179.9539 -0.045 0.0063 -177.1043 178.6437 1.5331 -179.9401 -0.0094 -0.2125 179.7182 179.9902 0.0043 -0.0101 -179.9961 0.008 -179.4956 177.873 -1.6305 -179.9909 -0.0049 0.008 179.9939 179.9474 -0.1658 0.0167 179.9035 -0.016 -179.9044 179.4879 -0.4005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 7966 LenP2D= 25970.</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= 214 RedAO= T EigKep= 4.44D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 18 out of a maximum of 160</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="87">0.00113 0.00284 0.00729 0.01814 0.01875 0.01953 0.01979 0.02037 0.02152 0.02156 0.02156 0.02157 0.02157 0.02160 0.02160 0.02165 0.02167 0.02177 0.02187 0.02196 0.02199 0.02207 0.02238 0.02277 0.02310 0.02402 0.02875 0.05109 0.13632 0.15560 0.15768 0.16000 0.16006 0.16010 0.16021 0.16068 0.16083 0.16165 0.16274 0.17127 0.20189 0.22010 0.22147 0.22222 0.23347 0.23485 0.23641 0.24637 0.24724 0.24801 0.25113 0.25455 0.26779 0.28916 0.33022 0.34182 0.34898 0.35114 0.35143 0.35197 0.35245 0.35280 0.35366 0.35524 0.35986 0.37142 0.40415 0.42394 0.42552 0.43250 0.44351 0.45156 0.46225 0.46528 0.46652 0.47063 0.47261 0.49195 0.49933 0.52150 0.52720 0.52806 0.52834 0.53288 0.54174 0.56787 0.86176</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85515964D-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">0.00214449 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.64042 1.86979 2.64191 1.87044 2.65472 1.86984 2.41762 2.71659 2.74978 2.70406 2.85083 2.67727 2.69065 2.66621 2.59776 2.08650 2.64061 2.06841 2.80063 2.06593 2.66118 2.06684 2.66321 2.07026 2.66524 2.06585 2.68587 2.06511 2.67993 2.66843 2.06972 2.07477 1.95888 1.94414 1.93875 2.10819 2.03555 2.13944 2.04326 2.15621 2.08370 2.15976 2.00165 2.12178 2.24502 2.07829 1.95988 2.14031 2.07205 2.07082 2.08833 2.10897 2.08589 2.08776 2.11444 2.08096 2.09812 2.08070 2.10437 2.08492 2.06571 2.13255 2.09328 2.11523 2.07463 2.07556 2.12970 2.07792 2.14234 2.03259 2.10825 2.04010 2.13893 2.10415 2.10684 2.09290 2.08344 2.08027 2.10436 2.09855 -0.00028 3.14048 0.00124 -3.14004 3.13962 -0.00180 -0.00096 3.14153 -3.14159 0.00089 3.12545 -0.01804 -0.01716 3.12254 -0.00072 3.13863 -3.14133 -0.00199 -0.06404 3.07498 3.07049 -0.07368 3.13762 -0.00156 0.00279 -3.13639 -3.13454 -0.00268 -0.00017 3.13169 -3.14123 0.00030 -0.00045 3.14108 3.13547 0.00200 -0.00433 -3.13781 0.00010 3.14065 -3.13925 0.00131 -0.02062 3.11301 3.12357 -0.02598 3.13918 -0.00258 -0.00485 3.13657 -3.14148 -0.00021 0.00018 3.14145 -0.00271 3.13796 -3.13479 0.00588 -3.14151 0.00039 0.00109 -3.14020 3.14113 0.00068 -0.00029 -3.14073 0.00294 -3.13980 -3.13774 0.00271</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">-0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00001 -0.00001 -0.00005 0.00000 -0.00006 0.00000 -0.00002 0.00006 0.00000 -0.00006 0.00002 -0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00005 0.00003 0.00005 0.00001 0.00001 0.00002 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00007 -0.00004 -0.00003 -0.00005 -0.00007 0.00011 0.00004 0.00002 -0.00006 0.00003 0.00004 -0.00007 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00008 -0.00003 -0.00004 0.00006 -0.00001 -0.00007 0.00008 -0.00001 0.00005 -0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00107 0.00094 -0.00026 -0.00016 0.00009 0.00008 0.00005 0.00018 0.00005 0.00018 0.00060 0.00083 0.00060 0.00083 -0.00014 -0.00010 -0.00014 -0.00010 -0.00114 -0.00142 -0.00129 -0.00157 -0.00008 -0.00007 0.00007 0.00008 0.00010 -0.00013 -0.00005 -0.00029 0.00004 0.00009 -0.00009 -0.00003 -0.00001 0.00003 -0.00023 -0.00019 0.00001 -0.00002 -0.00003 -0.00006 -0.00079 -0.00082 -0.00051 -0.00054 -0.00005 -0.00004 -0.00006 -0.00005 0.00005 -0.00006 -0.00001 -0.00011 0.00001 -0.00007 0.00024 0.00017 -0.00001 0.00009 0.00002 0.00012 0.00001 0.00006 0.00000 0.00006 0.00002 -0.00004 0.00009 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00004 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00008 0.00010 -0.00017 0.00005 -0.00001 -0.00004 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00000 0.00002 -0.00006 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00009 -0.00008 0.00002 0.00000 0.00020 0.00024 -0.00010 -0.00011 -0.00008 -0.00010 -0.00122 -0.00130 -0.00124 -0.00132 -0.00003 -0.00027 -0.00001 -0.00025 -0.00080 -0.00074 -0.00076 -0.00070 0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00022 0.00003 -0.00018 0.00015 0.00001 0.00016 0.00002 -0.00016 -0.00017 -0.00008 -0.00010 0.00009 -0.00005 0.00033 0.00018 -0.00004 -0.00002 -0.00010 -0.00008 0.00008 0.00004 0.00005 0.00001 -0.00012 -0.00010 0.00002 0.00004 -0.00006 -0.00003 0.00015 0.00018 -0.00001 -0.00002 0.00013 0.00012 -0.00011 -0.00008 -0.00007 -0.00003 0.00008 0.00004 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00001 0.00001 -0.00005 0.00001 -0.00008 0.00000 -0.00003 0.00009 0.00002 -0.00010 0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00005 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00006 0.00001 -0.00005 0.00004 -0.00005 0.00004 0.00001 0.00009 -0.00005 -0.00004 0.00003 0.00003 -0.00006 0.00009 0.00001 -0.00010 0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00007 0.00005 0.00008 -0.00001 -0.00007 -0.00004 0.00000 0.00003 -0.00003 -0.00010 0.00012 -0.00001 0.00007 -0.00006 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00003 0.00099 0.00087 -0.00024 -0.00015 0.00029 0.00033 -0.00005 0.00007 -0.00004 0.00009 -0.00062 -0.00047 -0.00064 -0.00049 -0.00018 -0.00037 -0.00016 -0.00035 -0.00194 -0.00215 -0.00205 -0.00227 -0.00006 -0.00002 0.00005 0.00009 0.00009 -0.00036 -0.00002 -0.00048 0.00019 0.00010 0.00007 -0.00001 -0.00016 -0.00015 -0.00031 -0.00029 0.00010 -0.00007 0.00029 0.00012 -0.00083 -0.00084 -0.00061 -0.00063 0.00003 0.00000 -0.00001 -0.00004 -0.00007 -0.00015 0.00002 -0.00007 -0.00005 -0.00009 0.00039 0.00035 -0.00001 0.00007 0.00016 0.00024 -0.00011 -0.00001 -0.00007 0.00002 0.00010 0.00001 0.00014 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.64041 1.86981 2.64186 1.87045 2.65464 1.86984 2.41759 2.71668 2.74980 2.70395 2.85087 2.67726 2.69069 2.66619 2.59772 2.08650 2.64066 2.06844 2.80068 2.06592 2.66120 2.06685 2.66324 2.07028 2.66523 2.06584 2.68585 2.06511 2.67994 2.66843 2.06973 2.07478 1.95888 1.94417 1.93880 2.10820 2.03550 2.13948 2.04321 2.15624 2.08371 2.15985 2.00160 2.12174 2.24505 2.07832 1.95982 2.14040 2.07206 2.07072 2.08835 2.10894 2.08589 2.08773 2.11448 2.08095 2.09814 2.08063 2.10442 2.08500 2.06570 2.13248 2.09325 2.11523 2.07466 2.07554 2.12960 2.07805 2.14233 2.03266 2.10819 2.04010 2.13897 2.10411 2.10687 2.09290 2.08342 2.08029 2.10431 2.09858 0.00071 3.14134 0.00100 -3.14019 3.13991 -0.00147 -0.00101 -3.14159 3.14156 0.00098 3.12482 -0.01851 -0.01780 3.12205 -0.00089 3.13826 -3.14149 -0.00234 -0.06597 3.07283 3.06844 -0.07594 3.13756 -0.00158 0.00284 -3.13630 -3.13444 -0.00304 -0.00019 3.13121 -3.14104 0.00041 -0.00038 3.14107 3.13531 0.00185 -0.00464 -3.13810 0.00020 3.14058 -3.13896 0.00143 -0.02145 3.11216 3.12296 -0.02661 3.13922 -0.00258 -0.00486 3.13653 -3.14155 -0.00036 0.00020 3.14138 -0.00276 3.13787 -3.13440 0.00623 -3.14152 0.00046 0.00125 -3.13996 3.14102 0.00067 -0.00035 -3.14071 0.00303 -3.13980 -3.13761 0.00275</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">0.000042 0.000010 0.007218 0.002144</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">-6.246497e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 29 16 30 17 31 10 7 8 9 10 12 14 13 11 20 15 21 11 22 17 23 16 24 18 25 16 26 19 19 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3972 0.9895 1.398 0.9898 1.4048 0.9895 1.2794 1.4376 1.4551 1.4309 1.5086 1.4167 1.4238 1.4109 1.3747 1.1041 1.3974 1.0946 1.482 1.0932 1.4082 1.0937 1.4093 1.0955 1.4104 1.0932 1.4213 1.0928 1.4182 1.4121 1.0952 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 16 17 7 7 8 10 10 12 1 1 5 5 5 11 5 5 15 4 4 6 8 8 10 6 6 17 7 7 16 6 6 18 9 9 16 2 2 13 3 3 12 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">29 30 31 8 9 9 12 14 14 5 13 13 11 20 20 15 21 21 6 11 11 10 22 22 17 23 23 16 24 24 18 25 25 16 26 26 13 15 15 12 19 19 19 27 27 18 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.2355 111.3912 111.0822 120.7905 116.6283 122.5812 117.0701 123.5415 119.3872 123.7451 114.686 121.5689 128.6299 119.0771 112.2928 122.6308 118.7196 118.6495 119.6523 120.8349 119.5126 119.6201 121.1482 119.2301 120.2132 119.2151 120.5715 119.4571 118.3567 122.1862 119.9364 121.1939 118.8675 118.921 122.0228 119.0562 122.7473 116.4588 120.7939 116.8893 122.5517 120.559 120.7131 119.9143 119.3725 119.1908 120.5709 120.2383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">29 29 30 30 31 31 8 8 9 9 7 7 9 9 7 7 8 8 12 12 14 14 10 10 14 14 10 10 12 12 1 1 5 5 5 5 20 20 5 5 21 21 4 4 6 6 6 6 23 23 7 7 24 24 6 6 25 25 9 9 26 26 3 3 12 12 14 14 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 7 16 16 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">5 13 13 15 12 19 1 13 1 13 11 20 11 20 15 21 15 21 4 11 4 11 17 23 17 23 18 25 18 25 16 24 16 24 10 22 10 22 16 26 16 26 8 22 8 22 3 19 3 19 2 15 2 15 19 27 19 27 2 13 2 13 18 28 18 28 17 28 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.016 179.936 0.0711 -179.9111 179.8871 -0.1031 -0.0549 -180.0038 180.0 0.0511 179.0749 -1.0334 -0.9833 178.9083 -0.041 179.8301 -179.985 -0.1139 -3.669 176.1836 175.9261 -4.2213 179.7725 -0.0892 0.1599 -179.7019 -179.5958 -0.1536 -0.0096 179.4326 -179.9792 0.0174 -0.026 179.9706 179.6494 0.1146 -0.2482 -179.7831 0.0055 179.946 -179.8657 0.0748 -1.1815 178.3623 178.9676 -1.4886 179.862 -0.1476 -0.2781 179.7122 -179.9934 -0.012 0.0101 179.9916 -0.1554 179.7918 -179.6105 0.3367 -179.9952 0.0222 0.0624 -179.9201 179.9734 0.0391 -0.0164 -179.9506 0.1682 -179.8974 -179.7793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.6234"
                                 y3="-0.0937"
                                 z3="2.2663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.1886"
                                 y3="-0.9751"
                                 z3="-0.7643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.1348"
                                 y3="0.5179"
                                 z3="-0.8223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.5145"
                                 y3="2.1433"
                                 z3="0.6052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3915"
                                 y3="0.4960"
                                 z3="-0.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6265"
                                 y3="0.1304"
                                 z3="0.1406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.1224"
                                 y3="-0.0384"
                                 z3="0.9984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.0359" y3="1.0266" z3="0.1759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.9107"
                                 y3="0.5456"
                                 z3="-1.3364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4314"
                                 y3="0.9434"
                                 z3="0.3024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0907"
                                 y3="0.3074"
                                 z3="0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8223"
                                 y3="0.7216"
                                 z3="-0.2675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4037"
                                 y3="-0.5348"
                                 z3="0.7580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.5769"
                                 y3="-1.2406"
                                 z3="0.3931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1918"
                                 y3="0.0493"
                                 z3="-1.5768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.9384"
                                 y3="-0.4910"
                                 z3="-0.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.9683"
                                 y3="-0.0583"
                                 z3="-0.4230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7227"
                                 y3="-2.0203"
                                 z3="0.2376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.9184"
                                 y3="-1.4293"
                                 z3="-0.1706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0089"
                                 y3="2.0746"
                                 z3="0.4633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3407"
                                 y3="0.9644"
                                 z3="-2.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.0380"
                                 y3="-0.7300"
                                 z3="-0.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.8737"
                                 y3="1.7885"
                                 z3="-0.4720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9809"
                                 y3="-0.9547"
                                 z3="1.5783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6773"
                                 y3="-1.7354"
                                 z3="0.7464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6031"
                                 y3="0.0862"
                                 z3="-2.5819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6866"
                                 y3="-3.0865"
                                 z3="0.4420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.8045"
                                 y3="-2.0477"
                                 z3="-0.2865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.7414"
                                 y3="0.3087"
                                 z3="2.3082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.5590"
                                 y3="-1.3098"
                                 z3="0.0705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.8223"
                                 y3="-0.1680"
                                 z3="-0.8777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0805350 0.1284034 0.1268984</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-154.2067 -20.5660 -13.6637 0.0459 -118.2023 34.8641 -0.7928 10.9125 1.9199 -16.4917</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7550.7802 -757.3354 -627.2007 270.8680 610.6751 51.8077 -16.7252 -74.6235 11.6050 -1623.8945 -1753.6250 -244.9875 -48.1585 23.5189 17.4228</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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.13901"
                                 y3="0.0044"
                                 z3="0.286966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.828390 0.000000 9.857977 12.877706 0.000000 4.887054 8.513725 4.993980 0.000000 2.500091 4.253087 8.744134 4.266755 0.000000 6.629649 9.189358 3.706087 2.412945 5.131778 0.000000 1.397248 3.735908 9.844648 5.067431 1.437559 6.351053 0.000000 2.959919 5.708188 7.358387 2.818963 1.455119 3.837419 2.515066 0.000000 3.756307 3.677268 9.249437 5.257173 1.430925 5.547742 2.440913 2.531281 0.000000 5.142876 8.071517 4.889335 1.279350 3.869719 1.508597 4.967841 2.469821 4.562125 0.000000 4.329132 6.649611 6.235442 2.403507 2.550420 2.583612 3.824643 1.374673 3.086734 1.482032 0.000000 7.543590 10.497911 2.397102 2.791322 6.347655 1.416749 7.459990 4.964804 6.894707 2.495662 3.849132 0.000000 2.364234 2.464191 11.171918 6.463647 2.486137 7.604999 1.410897 3.813860 2.818592 6.283555 5.030949 8.777932 0.000000 7.344923 9.168058 4.227850 3.721747 5.451299 1.423831 6.812226 4.401735 5.498755 2.583962 3.028517 2.452387 7.920160 0.000000 4.224590 2.396930 10.635626 6.605477 2.481230 6.932772 2.830796 3.818765 1.397353 5.956140 4.483226 8.288390 2.461135 6.804512 0.000000 3.668253 1.398039 11.521956 7.115708 2.856552 7.847770 2.435662 4.311593 2.427679 6.691258 5.287538 9.134738 1.409309 7.910670 1.421303 0.000000 8.915394 11.627380 1.404816 4.199167 7.574290 2.449137 8.758021 6.245111 7.970091 3.802885 5.030121 1.408237 10.039215 2.824189 9.343291 10.293029 0.000000 8.750445 10.449941 3.746526 4.865752 6.845881 2.453723 8.217640 5.811231 6.806209 3.862282 4.438159 2.822904 9.303899 1.410382 8.064243 9.230981 2.440996 0.000000 9.462988 11.616330 2.475596 5.069517 7.799922 2.842201 9.102677 6.612288 7.942733 4.349245 5.279200 2.454597 10.284907 2.453052 9.255067 10.346788 1.418155 1.412072 0.000000 2.621013 6.322667 7.254532 2.344465 2.213160 4.043090 2.740995 1.104127 3.513062 2.540055 2.064064 4.924038 4.148499 4.906151 4.692454 4.936134 6.294685 6.282316 6.885085 0.000000 4.663561 4.544110 8.645092 5.150984 2.179639 4.964014 3.436016 2.753360 1.094558 4.234298 2.781669 6.361883 3.913115 4.687218 2.148784 3.416088 7.311387 5.920899 7.133927 3.847550 0.000000 5.040915 6.527052 6.470402 3.368933 2.855661 2.782426 4.272627 2.153977 2.849946 2.230238 1.093242 4.183267 5.283087 2.671930 4.199408 5.246371 5.151321 4.029263 5.100690 3.065227 2.181661 0.000000 7.311190 10.710562 2.618443 2.425187 6.475266 2.171644 7.430645 5.031894 7.223959 2.665616 4.140995 1.093725 8.804067 3.440577 8.618340 9.321990 2.178560 3.916600 3.448210 4.749295 6.838445 4.713099 0.000000 2.533272 2.760341 11.995269 7.157937 3.463265 8.506430 2.158497 4.672783 3.913802 7.124792 5.962858 9.614846 1.095536 8.912288 3.466335 2.197995 10.916515 10.307854 11.240012 4.813519 5.008357 6.305952 9.551289 0.000000 6.977350 8.294923 5.321008 4.105223 4.848873 2.198805 6.264675 4.032348 4.669299 2.841929 2.710648 3.452184 7.251388 1.093199 5.907613 7.094143 3.917156 2.161714 3.433218 4.750972 3.765693 2.001384 4.355829 8.287528 0.000000 5.316037 2.591941 11.146412 7.425240 3.478142 7.464298 3.923306 4.712536 2.183181 6.650346 5.169801 8.858092 3.440772 7.137936 1.092811 2.173253 9.808179 8.296918 9.569214 5.661618 2.501840 4.682251 9.292514 4.360115 6.153403 0.000000 9.410276 10.639314 4.639349 5.843788 7.332363 3.446727 8.746093 6.453203 7.085566 4.754070 5.090777 3.918142 9.727313 2.174733 8.244580 9.500975 3.432434 1.095248 2.170405 7.050195 6.107389 4.479963 5.011838 10.769548 2.484387 8.334867 0.000000 10.558681 12.599811 2.742857 6.140695 8.859284 3.940123 10.178676 7.697162 8.937760 5.447023 6.354522 3.450589 11.340939 3.446922 10.222069 11.354897 2.190985 2.181944 1.097922 7.982959 8.083844 6.115254 4.358166 12.308843 4.335006 10.475186 2.502195 0.000000 0.989451 5.669856 8.986372 3.994183 2.585383 5.902670 1.994401 2.513942 3.991441 4.396198 3.805899 6.714706 3.225586 6.748882 4.735991 4.420101 8.105462 8.135316 8.744273 1.864375 4.735510 4.667606 6.410558 3.513203 6.507910 5.820884 8.872044 9.842072 0.000000 4.799286 0.989795 13.466155 8.922813 4.736560 9.809793 3.934212 6.172263 4.408247 8.605161 7.236188 11.072748 2.535148 9.896063 3.246072 1.985856 12.257614 11.212955 12.332080 6.646337 5.358960 7.231931 11.202885 2.410389 9.070729 3.566994 11.460001 13.340359 5.723663 0.000000 10.768332 13.614419 0.989475 5.931651 9.543717 4.432286 10.694444 8.190262 9.956799 5.726940 7.007054 3.240013 11.997215 4.703232 11.327907 12.278043 1.988108 3.937989 2.538420 8.153936 9.283118 7.132936 3.590483 12.851123 5.778417 11.774308 4.659961 2.382570 9.914472 14.239696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1240063 0.1235948 0.1114018</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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 7827 LenP2D= 25437.</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= 214 RedAO= T EigKep= 4.61D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31.</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">-878.207356826055</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.320912612472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113555786416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.420871436873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099958824402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.250367090931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.170504345942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.263632939572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.013265848641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.522900315893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259267376320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.531643694478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008743378585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.534825337608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003181643131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535115183370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289845761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535123818047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008634677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535125575560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001757513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247042517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121466957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247193377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247179677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247298807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247310599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247311471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247311537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.535247311543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-878.535247312</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.757085270088e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.561342336337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.552558236450e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   983040000 MDV=   718254918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   718254918 LenY=   718208681</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.99745880e-01 -1.62088439e+00 1.32196592e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008419905 -0.009163878 0.026862563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022673290 -0.005574836 -0.019610740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013631889 0.024802076 -0.008089950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001737984 0.043284141 0.009394333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028923506 0.008280570 -0.009189630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003346659 -0.007698562 -0.003503991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017194378 -0.004378219 -0.007000887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015169994 0.008742727 0.008391288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012642326 -0.002966415 -0.011232330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020718588 -0.016785763 -0.006571015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017755708 -0.002068707 0.001852440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007756365 0.015607045 -0.003521976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002432253 -0.003735144 0.012740077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004757665 -0.019277194 0.003573703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005116386 0.002621710 -0.021444855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017339653 0.006029784 0.005997748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013027620 -0.005107070 0.004583642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001017223 -0.007180133 0.002746996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037143 -0.015320898 0.002060341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009317188 0.009993994 0.002696968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004186878 0.002076522 -0.002000883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000170485 -0.007674554 -0.002073912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314691 0.004633646 0.000268400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956340 -0.002238097 0.006718697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006684698 0.000380582 0.000975686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004340086 -0.001091429 -0.003691725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225226 -0.005716719 0.001228402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007336859 -0.003938534 -0.001517867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018403956 0.006438464 0.002067816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010902882 -0.006740299 0.010072434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015164378 -0.006234808 -0.002781774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043284141</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011160202</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565787667083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819643532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031976449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819531753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819755677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819779449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819788018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819788294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819788322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565819788322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-878.565819788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.743626105103e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.504451206474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.525035594341e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   983040000 MDV=   718254918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   718254918 LenY=   718208681</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">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 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 V V V V V V V V V V V V V 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="214">-18.813126 -18.809472 -18.798454 -18.740573 -9.992000 -9.991360 -9.982027 -9.977272 -9.933564 -9.932218 -9.927916 -9.924417 -9.922862 -9.921983 -9.921243 -9.917672 -9.915824 -9.912724 -9.907248 -0.992284 -0.989601 -0.976707 -0.933566 -0.796780 -0.786418 -0.740335 -0.701548 -0.697528 -0.686750 -0.676193 -0.615881 -0.589416 -0.579249 -0.561730 -0.544098 -0.534197 -0.511965 -0.476561 -0.462924 -0.460847 -0.452597 -0.444930 -0.428541 -0.408818 -0.393711 -0.390461 -0.388913 -0.379026 -0.370909 -0.362274 -0.359469 -0.352817 -0.346140 -0.344449 -0.332444 -0.327409 -0.318436 -0.315073 -0.303829 -0.301476 -0.293202 -0.258378 -0.234573 -0.224801 -0.208223 -0.200350 -0.197654 -0.113979 -0.062459 -0.045371 -0.038776 -0.009502 0.017375 0.019071 0.027140 0.035036 0.072012 0.080706 0.098079 0.102182 0.113598 0.125927 0.129579 0.135690 0.143449 0.153846 0.162650 0.166994 0.170317 0.181865 0.191233 0.207011 0.213068 0.222891 0.234906 0.240167 0.242677 0.246917 0.260739 0.262796 0.275384 0.283367 0.285243 0.297331 0.305924 0.306700 0.310815 0.313567 0.326087 0.328017 0.333043 0.340054 0.345808 0.346310 0.360687 0.361861 0.363243 0.367141 0.373800 0.383737 0.385885 0.387492 0.393388 0.402317 0.402735 0.409886 0.417936 0.427566 0.432590 0.444478 0.462986 0.465007 0.480140 0.484952 0.486865 0.489395 0.499281 0.511641 0.514095 0.535061 0.558381 0.565092 0.603238 0.612883 0.617382 0.628530 0.637001 0.656948 0.667780 0.677135 0.679685 0.694402 0.696045 0.715327 0.717089 0.724056 0.735624 0.768685 0.779645 0.799212 0.825693 0.841374 0.867093 0.881183 0.897216 0.912325 0.922956 0.935339 0.951683 0.961075 0.964352 1.007693 1.009478 1.016062 1.020286 1.046519 1.055047 1.076187 1.077486 1.112026 1.147198 1.161666 1.170841 1.225438 1.234787 1.280042 1.310192 1.375525 1.395566 1.443880 1.509893 1.674951 1.684318 1.715931 1.726782 22.227927 22.380609 22.480494 22.501533 22.531306 22.557548 22.562460 22.609553 22.645864 22.680312 22.696274 22.703613 22.744768 22.772172 22.790417 41.489464 41.511364 41.511831 41.558358</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.116730 29.116576 29.116893 29.117534 15.956346 15.957267 15.955691 15.956803 15.953853 15.953626 15.954522 15.953818 15.954767 15.953085 15.955633 15.954172 15.954528 15.952832 15.953089 2.577365 2.590016 2.580497 2.582856 1.601374 1.562223 1.629211 1.694120 1.715569 1.681021 1.783036 1.667486 1.580469 1.700322 1.658643 1.538366 1.616914 1.559429 1.373459 1.778586 1.357519 1.300766 1.623679 1.495521 1.343470 1.424143 1.284434 1.230650 1.563844 1.200889 1.820322 1.761705 1.615243 1.572625 1.610144 1.706615 2.160020 1.944936 1.871593 1.471893 1.877615 1.538912 1.527490 1.367628 1.573544 1.662106 2.328312 1.686962 1.670670 1.507502 1.602790 1.540283 1.738519 1.464436 1.616271 1.483359 1.817977 1.386692 1.560346 1.527814 1.878879 1.879861 1.279623 1.537108 1.592613 1.815769 1.804468 1.469928 1.803414 1.732404 1.643802 1.745471 1.621246 1.619681 1.386108 1.358809 1.501871 1.274611 1.264562 1.493850 1.319346 1.446312 1.327112 1.175150 1.491958 1.535406 1.518339 1.373199 2.007826 1.401149 1.520949 1.964400 1.856989 1.441096 1.332271 1.868035 1.532068 1.644525 2.094506 2.092905 1.740643 2.038830 2.052422 1.473798 2.121941 1.724424 2.309442 1.476010 2.091548 2.274358 2.226453 2.067103 1.949785 1.511087 2.135502 1.852221 1.833830 2.260208 1.871317 2.044125 2.522307 2.542411 2.567736 3.050845 3.270831 2.893263 2.352930 2.261387 2.237739 2.596375 2.165664 2.642159 2.626182 2.574861 2.605074 2.498899 2.330219 2.309968 2.223860 2.677034 2.647730 2.568409 2.935340 2.888972 2.766567 2.733156 3.058286 2.776652 2.996058 2.880530 2.749912 2.923840 2.724864 2.755609 2.656051 2.858552 2.966469 2.742782 2.903129 2.860266 2.913686 2.706245 2.900956 2.802191 2.821695 2.769485 2.739720 2.740004 2.839671 2.926687 2.892472 2.909567 5.110317 5.025708 5.076062 5.082424 57.411868 57.406491 57.408205 57.410527 57.404413 57.405166 57.403558 57.401254 57.399258 57.396379 57.398237 57.391266 57.391276 57.381311 57.391023 105.846350 105.845305 105.845819 105.844366</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.743626105103D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4076.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 03:04:29 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.396461 -0.411052 -0.407031 -0.206716 0.157010 0.400851 0.159595 -0.345900 -0.325108 0.065078 -0.247784 -0.518854 -0.566598 -0.408788 -0.392550 0.348813 0.340826 -0.217036 -0.434371 0.299473 0.255035 0.263051 0.294677 0.244520 0.247399 0.254964 0.236946 0.227965 0.367875 0.355948 0.358222</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.99136 -9.98203 -9.97727 -9.93356 -9.93222 -9.92792 -9.92442 -9.92286 -9.92198 -9.92124 -9.91767 -9.91582 -9.91272 -9.90725 -0.99228 -0.98960 -0.97671 -0.93357 -0.79678 -0.78642 -0.74033 -0.70155 -0.69753 -0.68675 -0.67619 -0.61588 -0.58942 -0.57925 -0.56173 -0.54410 -0.53420 -0.51197 -0.47656 -0.46292 -0.46085 -0.45260 -0.44493 -0.42854 -0.40882 -0.39371 -0.39046 -0.38891 -0.37903 -0.37091 -0.36227 -0.35947 -0.35282 -0.34614 -0.34445 -0.33244 -0.32741 -0.31844 -0.31507 -0.30383 -0.30148 -0.29320 -0.25838 -0.23457 -0.22480 -0.20822 -0.20035 -0.19765</array>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13229 0.85945 0.94843 0.89736 1.11289 1.14339 1.20234 0.31318 0.37910 0.42985 1.13231 0.85943 0.94995 0.89792 0.98105 1.22110 1.25210 0.21607 0.43951 0.47082 1.13231 0.85943 0.94952 0.89980 0.97329 1.23817 1.24116 0.19934 0.46668 0.47101 1.13253 0.85918 0.97298 0.87075 1.33559 1.01934 1.01036 0.47127 0.28428 0.30587 1.17425 0.81394 0.74327 0.43736 0.89739 0.87754 0.86253 -0.13912 -0.08270 0.03722 1.17440 0.81382 0.75531 0.46672 0.90833 0.84459 0.84043 -0.11428 -0.01178 -0.00366 1.17448 0.81385 0.77414 0.35175 0.96216 0.77411 0.77960 0.00687 0.08151 0.12527 1.17440 0.81388 0.75439 0.55874 0.92751 0.85824 0.81235 -0.04925 0.18123 0.19096 1.17439 0.81398 0.75284 0.56370 0.93979 0.85369 0.81379 0.11378 0.14317 0.17788 1.17459 0.81373 0.78606 0.37372 0.93485 0.78459 0.75975 0.03898 0.10541 0.13076 1.17433 0.81390 0.74613 0.56310 0.90643 0.87343 0.84639 0.03220 0.17001 0.19991 1.17432 0.81399 0.74903 0.57960 0.90046 0.86710 0.86191 0.09715 0.21205 0.21655 1.17423 0.81412 0.73704 0.56607 0.91463 0.88342 0.86786 0.20287 0.16741 0.20787 1.17436 0.81402 0.74931 0.56110 0.93391 0.84267 0.84153 0.12701 0.16100 0.16331 1.17431 0.81411 0.74585 0.55358 0.90365 0.88292 0.85244 0.05936 0.19440 0.21510 1.17450 0.81401 0.77950 0.31554 0.78602 0.88302 0.84798 -0.03533 0.02225 0.08601 1.17447 0.81398 0.77494 0.32532 0.82482 0.85548 0.84665 -0.03400 0.05586 0.06528 1.17441 0.81410 0.75442 0.52316 0.90909 0.85037 0.84584 -0.04214 0.19156 0.19232 1.17435 0.81413 0.74776 0.54255 0.93183 0.84840 0.84525 0.17358 0.15622 0.16001 0.51155 0.27280 0.51711 0.25220 0.51882 0.27101 0.50412 0.19404 0.50762 0.23983 0.51856 0.26210 0.51043 0.23269 0.51568 0.25649 0.51285 0.26338 0.47965 0.15398 0.48245 0.15432 0.48482 0.15995</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.418300 -0.420254 -0.430722 -0.262142 0.378326 0.326138 0.156258 -0.222456 -0.347014 0.097564 -0.325819 -0.472180 -0.535522 -0.368229 -0.395717 0.326517 0.297209 -0.213133 -0.394080 0.215647 0.230690 0.210167 0.301842 0.252549 0.219343 0.256888 0.227826 0.223779 0.366368 0.363234 0.355224</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">1.98372191e-01 -1.05352488e+00 -9.60392490e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5042 -2.6778 -2.4411</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6584</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.1407 -112.6959 -114.1451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.8627 13.5475 3.1394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.5199 -13.0353 -14.4845 15.8627 13.5475 3.1394</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.8050 7.2620 -26.7093 -10.3756 -24.0504 -30.3853 -5.4040 -6.3419 -21.6740 -7.0547</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6872.5082 -771.1603 -615.8530 530.3757 428.5183 -131.5307 -254.4368 -90.0638 -266.1302 -1966.1689 -1943.7490 -206.8732 -104.4615 -12.1724 -24.5940</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">-878.5658198</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.802E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.419E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.4603368,-9.6914332,-10.7689036,11.7935172,10.0722136,2.3340419</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1983722 -1.0535249 -0.9603925</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.34830544"
                        y3="2.00030781"
                        z3="1.69747968">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000022175 -0.000008370 -0.000019828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015220 0.000004088 0.000006254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021320 -0.000001021 -0.000016780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006229 -0.000011751 -0.000014287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013878 -0.000042561 -0.000030164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005546 0.000008904 0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012219 0.000031835 0.000029521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005565 -0.000013337 -0.000008268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004230 0.000048421 0.000021473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013297 0.000024512 0.000018373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035390 -0.000008776 0.000009368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003055 -0.000002924 0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012009 -0.000019514 -0.000001858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001858 -0.000030229 -0.000009279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019405 -0.000006313 -0.000010863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017252 -0.000003313 -0.000004231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000030336 0.000005244 0.000007108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004893 0.000010329 0.000006990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010704 -0.000005011 -0.000004469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020552 0.000012460 -0.000003814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004055 -0.000013149 0.000009336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000011 0.000013767 0.000004363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008838 0.000001063 -0.000000399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001429 0.000004515 0.000001806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012956 0.000007853 -0.000008013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009517 -0.000003676 0.000005344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003425 -0.000004965 0.000002710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002874 0.000000401 0.000003382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000014329 0.000001566 0.000000797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004430 0.000001860 0.000001798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002722 -0.000001910 0.000002156</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="6.41314954"
                        y3="-0.9070946"
                        z3="-0.64070152"/>
                  <atom elementType="O"
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                        x3="-6.32846052"
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                        z3="0.66595907"/>
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                        x3="-1.50176553"
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                        x3="-2.71582891"
                        y3="-0.08746996"
                        z3="0.01828339"/>
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                        id="a7"
                        x3="3.50270761"
                        y3="0.91430989"
                        z3="0.83199097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02811223"
                        y3="0.55402812"
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                        y3="-0.90131404"
                        z3="-0.60806838"/>
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                        x3="-1.44144691"
                        y3="0.52127656"
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                        x3="-0.13452462"
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                  <atom elementType="C"
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                        x3="-3.93446913"
                        y3="0.4065542"
                        z3="0.54557288"/>
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                        x3="4.84190307"
                        y3="0.57200624"
                        z3="0.54912305"/>
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                        x3="-2.74664905"
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                        z3="-0.97353442"/>
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                        y3="-1.25545099"
                        z3="-0.89992934"/>
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                        x3="-5.16368101"
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                        z3="-1.42107843"/>
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                        y3="-1.48078321"
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                        x3="7.08847393"
                        y3="-0.33930256"
                        z3="-0.19210034"/>
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                        id="a31"
                        x3="-7.13900977"
                        y3="0.00440017"
                        z3="0.28696624"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
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                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.34831"
                        y3="2.00031"
                        z3="1.69748"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.41315"
                        y3="-0.9071"
                        z3="-0.6407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.32846"
                        y3="0.42682"
                        z3="0.66596"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.50177"
                        y3="1.48927"
                        z3="1.38293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.40293"
                        y3="0.18638"
                        z3="0.25998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.71583"
                        y3="-0.08747"
                        z3="0.01828"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.50271"
                        y3="0.91431"
                        z3="0.83199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.02811"
                        y3="0.55403"
                        z3="0.56342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.73603"
                        y3="-0.90131"
                        z3="-0.60807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44145"
                        y3="0.52128"
                        z3="0.54861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.13453"
                        y3="-0.01292"
                        z3="0.09804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.93447"
                        y3="0.40655"
                        z3="0.54557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8419"
                        y3="0.57201"
                        z3="0.54912"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.74665"
                        y3="-1.10857"
                        z3="-0.97353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05588"
                        y3="-1.25545"
                        z3="-0.89993"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.1136"
                        y3="-0.50871"
                        z3="-0.31365"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.16368"
                        y3="-0.11133"
                        z3="0.09394"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.98334"
                        y3="-1.61797"
                        z3="-1.42108"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.19832"
                        y3="-1.12858"
                        z3="-0.89356"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.83725"
                        y3="1.39272"
                        z3="1.25571"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92496"
                        y3="-1.48078"
                        z3="-1.06022"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.11356"
                        y3="-0.85829"
                        z3="-0.59484"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.90766"
                        y3="1.19438"
                        z3="1.30376"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.63917"
                        y3="1.16276"
                        z3="1.01343"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.82464"
                        y3="-1.50473"
                        z3="-1.40717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.29898"
                        y3="-2.08879"
                        z3="-1.56377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.00672"
                        y3="-2.40101"
                        z3="-2.18649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.15658"
                        y3="-1.53192"
                        z3="-1.24639"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.39668"
                        y3="2.20931"
                        z3="1.86993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.08847"
                        y3="-0.3393"
                        z3="-0.1921"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.13901"
                        y3="0.0044"
                        z3="0.28697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C15H12O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/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-6505.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=000226505-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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">0.000101 0.000036 0.080141 0.031083</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">-5.905276e-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">1226.4871332265</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.348305"
                                 y3="2.000308"
                                 z3="1.69748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.41315"
                                 y3="-0.907095"
                                 z3="-0.640702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.328461"
                                 y3="0.426815"
                                 z3="0.665959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.501766"
                                 y3="1.48927"
                                 z3="1.382925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.402934"
                                 y3="0.186384"
                                 z3="0.259978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.715829"
                                 y3="-0.08747"
                                 z3="0.018283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.502708"
                                 y3="0.91431"
                                 z3="0.831991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.028112"
                                 y3="0.554028"
                                 z3="0.563416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.736031"
                                 y3="-0.901314"
                                 z3="-0.608068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.441447"
                                 y3="0.521277"
                                 z3="0.548606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.134525"
                                 y3="-0.012915"
                                 z3="0.098037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.934469"
                                 y3="0.406554"
                                 z3="0.545573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.841903"
                                 y3="0.572006"
                                 z3="0.549123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.746649"
                                 y3="-1.108569"
                                 z3="-0.973534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.055879"
                                 y3="-1.255451"
                                 z3="-0.899929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.113595"
                                 y3="-0.508714"
                                 z3="-0.31365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.163681"
                                 y3="-0.111327"
                                 z3="0.093944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.983337"
                                 y3="-1.617966"
                                 z3="-1.421078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.198316"
                                 y3="-1.12858"
                                 z3="-0.893559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.837254"
                                 y3="1.392718"
                                 z3="1.255709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.924963"
                                 y3="-1.480783"
                                 z3="-1.060219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.113559"
                                 y3="-0.858292"
                                 z3="-0.594838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.907655"
                                 y3="1.19438"
                                 z3="1.303759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.639168"
                                 y3="1.162761"
                                 z3="1.013425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.824636"
                                 y3="-1.504725"
                                 z3="-1.407166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.298982"
                                 y3="-2.088787"
                                 z3="-1.563772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.006722"
                                 y3="-2.401012"
                                 z3="-2.186494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.156575"
                                 y3="-1.531916"
                                 z3="-1.246394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.396679"
                                 y3="2.209309"
                                 z3="1.869928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.088474"
                                 y3="-0.339303"
                                 z3="-0.1921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.13901"
                                 y3="0.0044"
                                 z3="0.286966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.828391 0.000000 9.857977 12.877707 0.000000 4.887054 8.513726 4.993980 0.000000 2.500092 4.253087 8.744134 4.266756 0.000000 6.629649 9.189358 3.706087 2.412945 5.131778 0.000000 1.397248 3.735909 9.844648 5.067432 1.437560 6.351054 0.000000 2.959919 5.708188 7.358387 2.818964 1.455119 3.837419 2.515067 0.000000 3.756307 3.677268 9.249437 5.257173 1.430924 5.547741 2.440913 2.531281 0.000000 5.142875 8.071517 4.889335 1.279350 3.869719 1.508597 4.967842 2.469821 4.562125 0.000000 4.329133 6.649612 6.235442 2.403507 2.550420 2.583612 3.824644 1.374673 3.086734 1.482032 0.000000 7.543589 10.497911 2.397103 2.791322 6.347654 1.416749 7.459990 4.964804 6.894706 2.495662 3.849132 0.000000 2.364235 2.464192 11.171918 6.463647 2.486137 7.604999 1.410897 3.813860 2.818592 6.283555 5.030949 8.777932 0.000000 7.344923 9.168058 4.227850 3.721747 5.451299 1.423831 6.812226 4.401734 5.498754 2.583962 3.028517 2.452387 7.920160 0.000000 4.224590 2.396931 10.635626 6.605478 2.481229 6.932772 2.830796 3.818765 1.397353 5.956140 4.483226 8.288389 2.461135 6.804512 0.000000 3.668254 1.398039 11.521957 7.115709 2.856553 7.847771 2.435662 4.311593 2.427679 6.691259 5.287539 9.134738 1.409308 7.910671 1.421303 0.000000 8.915393 11.627380 1.404817 4.199167 7.574290 2.449137 8.758022 6.245110 7.970091 3.802885 5.030120 1.408237 10.039215 2.824189 9.343291 10.293029 0.000000 8.750445 10.449941 3.746526 4.865752 6.845881 2.453723 8.217640 5.811230 6.806209 3.862282 4.438159 2.822904 9.303899 1.410382 8.064243 9.230981 2.440997 0.000000 9.462989 11.616331 2.475596 5.069517 7.799922 2.842201 9.102678 6.612288 7.942734 4.349245 5.279200 2.454597 10.284907 2.453053 9.255067 10.346789 1.418156 1.412073 0.000000 2.621012 6.322668 7.254533 2.344466 2.213160 4.043090 2.740995 1.104127 3.513062 2.540056 2.064065 4.924038 4.148499 4.906151 4.692454 4.936134 6.294686 6.282317 6.885085 0.000000 4.663561 4.544110 8.645093 5.150984 2.179638 4.964014 3.436016 2.753359 1.094558 4.234298 2.781669 6.361883 3.913114 4.687218 2.148783 3.416088 7.311387 5.920899 7.133928 3.847550 0.000000 5.040914 6.527053 6.470403 3.368933 2.855660 2.782426 4.272628 2.153976 2.849945 2.230238 1.093242 4.183267 5.283086 2.671930 4.199408 5.246371 5.151321 4.029263 5.100691 3.065227 2.181661 0.000000 7.311189 10.710562 2.618444 2.425186 6.475266 2.171644 7.430645 5.031894 7.223959 2.665615 4.140995 1.093725 8.804067 3.440577 8.618340 9.321990 2.178560 3.916600 3.448210 4.749296 6.838444 4.713098 0.000000 2.533272 2.760342 11.995270 7.157938 3.463265 8.506431 2.158497 4.672783 3.913802 7.124792 5.962858 9.614846 1.095536 8.912288 3.466335 2.197995 10.916515 10.307854 11.240013 4.813518 5.008357 6.305952 9.551289 0.000000 6.977349 8.294923 5.321009 4.105223 4.848873 2.198805 6.264675 4.032348 4.669298 2.841929 2.710647 3.452184 7.251387 1.093199 5.907612 7.094143 3.917156 2.161714 3.433219 4.750972 3.765692 2.001384 4.355829 8.287528 0.000000 5.316037 2.591941 11.146412 7.425240 3.478141 7.464298 3.923305 4.712535 2.183181 6.650346 5.169801 8.858091 3.440771 7.137936 1.092811 2.173253 9.808178 8.296918 9.569214 5.661617 2.501839 4.682250 9.292514 4.360116 6.153402 0.000000 9.410276 10.639314 4.639350 5.843787 7.332362 3.446726 8.746093 6.453202 7.085566 4.754070 5.090776 3.918142 9.727312 2.174733 8.244580 9.500975 3.432435 1.095249 2.170406 7.050195 6.107389 4.479963 5.011838 10.769548 2.484388 8.334866 0.000000 10.558681 12.599812 2.742857 6.140695 8.859284 3.940122 10.178676 7.697162 8.937760 5.447023 6.354522 3.450589 11.340939 3.446922 10.222069 11.354897 2.190986 2.181945 1.097922 7.982960 8.083844 6.115254 4.358166 12.308843 4.335007 10.475185 2.502196 0.000000 0.989450 5.669857 8.986373 3.994183 2.585383 5.902671 1.994401 2.513942 3.991441 4.396198 3.805899 6.714706 3.225586 6.748882 4.735991 4.420101 8.105462 8.135316 8.744273 1.864374 4.735510 4.667606 6.410558 3.513203 6.507910 5.820883 8.872044 9.842072 0.000000 4.799287 0.989795 13.466156 8.922814 4.736561 9.809793 3.934212 6.172263 4.408247 8.605161 7.236188 11.072747 2.535148 9.896063 3.246072 1.985855 12.257614 11.212955 12.332081 6.646337 5.358960 7.231931 11.202885 2.410389 9.070729 3.566994 11.460001 13.340359 5.723663 0.000000 10.768332 13.614420 0.989475 5.931651 9.543717 4.432286 10.694445 8.190262 9.956799 5.726940 7.007054 3.240014 11.997215 4.703232 11.327907 12.278044 1.988108 3.937989 2.538420 8.153936 9.283118 7.132936 3.590484 12.851124 5.778418 11.774308 4.659961 2.382570 9.914472 14.239696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.387932"
                                 y3="2.472199"
                                 z3="0.088018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.34142"
                                 y3="-1.345063"
                                 z3="-0.049022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.340266"
                                 y3="0.892023"
                                 z3="-0.12393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.477757"
                                 y3="2.022512"
                                 z3="0.009618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.374689"
                                 y3="0.188476"
                                 z3="-0.003669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.75255"
                                 y3="-0.026178"
                                 z3="0.018485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.501304"
                                 y3="1.080594"
                                 z3="0.034298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.014509"
                                 y3="0.705256"
                                 z3="0.011205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.666593"
                                 y3="-1.211336"
                                 z3="-0.057183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.455017"
                                 y3="0.743364"
                                 z3="0.009636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.169228"
                                 y3="0.006462"
                                 z3="-0.002248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.949812"
                                 y3="0.727776"
                                 z3="-0.054279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.826834"
                                 y3="0.597471"
                                 z3="0.020505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.824818"
                                 y3="-1.445632"
                                 z3="0.103474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.972346"
                                 y3="-1.708719"
                                 z3="-0.07182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.057619"
                                 y3="-0.791812"
                                 z3="-0.032236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.198663"
                                 y3="0.077061"
                                 z3="-0.045893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.080867"
                                 y3="-2.087038"
                                 z3="0.114329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.274579"
                                 y3="-1.336553"
                                 z3="0.038351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.855765"
                                 y3="1.797657"
                                 z3="0.034838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.834183"
                                 y3="-1.921314"
                                 z3="-0.090057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.180475"
                                 y3="-1.086389"
                                 z3="-0.029214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.891137"
                                 y3="1.818264"
                                 z3="-0.114523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.645926"
                                 y3="1.324329"
                                 z3="0.051588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.920103"
                                 y3="-2.05565"
                                 z3="0.170197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.183914"
                                 y3="-2.780036"
                                 z3="-0.113692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.136117"
                                 y3="-3.178725"
                                 z3="0.183159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.248151"
                                 y3="-1.844033"
                                 z3="0.045717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.444703"
                                 y3="2.770945"
                                 z3="0.097105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.0378"
                                 y3="-0.642254"
                                 z3="-0.020609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.167094"
                                 y3="0.348688"
                                 z3="-0.109715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H12O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O4/c16-12-3-1-2-11(8-12)14(18)7-5-10-4-6-13(17)9-15(10)19/h1-9,16-17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,19,9,8,15,11,12,13,5,6,17,16,10,7,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s5;s5;s4s6;s8s10;s6;s7;s6;s9;s2s13s15;s3s12;s14;s17s18;s8;s9;s11;s12;s13;s14;s15;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1240062 0.1235948 0.1114018</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= 9591 NPrTT= 49890 LenC2= 7827 LenP2D= 25437.</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= 214 RedAO= T EigKep= 4.61D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31.</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">-878.248769226869</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.351095795542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102326568672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.403438163347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052342367806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.072147137730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.331291025617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.348245976614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.276098838884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.550606861328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202360884715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.561941991205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011335129876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.564999858329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003057867124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565825992476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000826134147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565855289552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029297075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565856192954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000903402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810280514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045912439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810290989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810433772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810495602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810516935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810518334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810518391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810518402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.565810518417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-878.565810518</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.743627074309e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.504451370741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.525035719565e+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=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   939524096 MDV=   674738662</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738662 LenY=   674692425</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=  23005 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523568 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=269604983.</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= 23005 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.60D+03 3.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 3.02D+02 4.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.01D+00 7.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 7.56D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.18D-07 3.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.86D-11 3.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.91D-15 4.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 474 with 96 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 223.08 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">413.849 5.195 186.507 -0.531 -0.661 68.894</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">781.037 43.786 446.279 -2.094 -2.060 100.999</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">PT1839.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 03:12:31 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.81312 -18.80947 -18.79846 -18.74057 -9.99200 -9.99136 -9.98203 -9.97726 -9.93357 -9.93222 -9.92791 -9.92441 -9.92285 -9.92198 -9.92124 -9.91767 -9.91582 -9.91273 -9.90725 -0.99228 -0.98960 -0.97671 -0.93356 -0.79678 -0.78642 -0.74033 -0.70155 -0.69753 -0.68675 -0.67619 -0.61588 -0.58942 -0.57925 -0.56173 -0.54410 -0.53419 -0.51197 -0.47656 -0.46292 -0.46085 -0.45260 -0.44493 -0.42854 -0.40882 -0.39371 -0.39046 -0.38891 -0.37903 -0.37090 -0.36227 -0.35947 -0.35282 -0.34614 -0.34445 -0.33244 -0.32741 -0.31843 -0.31507 -0.30383 -0.30148 -0.29320 -0.25838 -0.23457 -0.22480 -0.20822 -0.20035 -0.19766</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.11398 -0.06246 -0.04537 -0.03877 -0.00950 0.01738 0.01908 0.02713 0.03503 0.07201 0.08071 0.09808 0.10218 0.11359 0.12593 0.12958 0.13568 0.14345 0.15384 0.16265 0.16700 0.17031 0.18186 0.19123 0.20701 0.21306 0.22288 0.23490 0.24016 0.24269 0.24689 0.26073 0.26285 0.27538 0.28339 0.28525 0.29731 0.30593 0.30667 0.31081 0.31357 0.32608 0.32802 0.33305 0.34004 0.34580 0.34632 0.36069 0.36186 0.36325 0.36715 0.37381 0.38372 0.38590 0.38750 0.39340 0.40232 0.40277 0.40992 0.41789 0.42759 0.43260 0.44447 0.46298 0.46502 0.48013 0.48497 0.48690 0.48940 0.49929 0.51165 0.51411 0.53506 0.55840 0.56510 0.60325 0.61289 0.61739 0.62855 0.63700 0.65696 0.66778 0.67715 0.67970 0.69441 0.69605 0.71533 0.71710 0.72405 0.73562 0.76870 0.77964 0.79921 0.82569 0.84137 0.86709 0.88119 0.89720 0.91233 0.92297 0.93534 0.95174 0.96107 0.96437 1.00767 1.00947 1.01606 1.02026 1.04650 1.05506 1.07621 1.07751 1.11200 1.14716 1.16163 1.17086 1.22541 1.23477 1.28004 1.31014 1.37551 1.39555 1.44390 1.50988 1.67496 1.68432 1.71594 1.72680 22.22793 22.38061 22.48049 22.50153 22.53131 22.55755 22.56246 22.60956 22.64586 22.68031 22.69627 22.70361 22.74477 22.77218 22.79041 41.48947 41.51137 41.51183 41.55836</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.418299 -0.420273 -0.430727 -0.262114 0.378283 0.326347 0.156299 -0.222405 -0.347056 0.097477 -0.325725 -0.472163 -0.535576 -0.368392 -0.395732 0.326560 0.297257 -0.213170 -0.394145 0.215599 0.230704 0.210153 0.301838 0.252559 0.219349 0.256903 0.227842 0.223792 0.366370 0.363218 0.355227</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.051929 -0.057055 -0.075500 -0.262114 0.378283 0.326347 0.156299 -0.006806 -0.116353 0.097477 -0.115573 -0.170325 -0.283017 -0.149043 -0.138829 0.326560 0.297257 0.014672 -0.170352</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">-1.56335127e-01 -1.43029360e+00 3.91586258e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.13849452e+02 5.19483136e+00 1.86506864e+02 -5.31049645e-01 -6.61215975e-01 6.88936123e+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">-3.1351 -0.0006 -0.0001 0.0003 3.0630 5.1048 11.5532 22.3702 46.8878</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">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|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="87">9.4044 22.3378 46.8810 61.6884 96.3264 153.1838 176.9749 179.1548 184.7128 216.0149 220.4590 265.1401 331.8481 338.1279 348.7044 394.0928 399.3815 404.5641 414.1882 433.2457 459.7220 474.7856 489.1167 506.9627 532.6402 539.5932 584.5414 615.4726 648.0044 673.4200 700.2650 721.4802 735.4492 739.2237 790.9880 813.6126 838.8575 844.4328 868.8371 872.3491 907.7846 937.7120 949.3877 950.9446 961.6955 976.4810 983.5733 1048.1259 1083.7494 1093.6070 1127.9118 1137.5843 1144.1166 1180.0557 1185.7691 1194.0691 1219.5025 1259.1413 1272.1555 1293.4598 1318.5738 1331.8397 1349.7954 1398.1778 1399.3048 1456.2008 1462.9390 1474.5166 1495.0782 1511.7053 1581.5256 1585.7337 1621.7222 1626.5427 1636.5498 3041.2195 3116.6947 3144.9117 3148.3807 3150.3039 3159.1281 3172.4466 3175.8647 3183.0990 3577.5578 3578.0077 3581.6672</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.5525 6.5748 6.3203 5.6535 3.2656 6.2592 6.6738 5.6118 3.1186 4.8664 4.2871 8.6186 4.9629 2.3697 1.1283 5.9228 1.2516 5.0832 1.2979 3.1663 2.5536 4.9556 6.8702 6.3842 6.0941 5.1825 4.5824 4.5309 7.4209 2.4962 2.2532 7.5413 2.6871 6.8965 1.7897 1.5225 4.9674 1.7091 2.0524 1.4537 4.0504 1.4960 1.3458 3.7107 1.3393 1.2132 6.0530 2.3088 1.8249 1.7732 1.6025 1.4394 1.2961 1.2107 1.4470 1.5504 1.6414 3.0384 1.9108 1.3641 1.9312 2.2117 1.7081 7.9056 4.2856 3.0764 4.1704 2.5317 3.2860 8.4068 6.1322 6.3953 5.5390 6.0804 6.6453 1.0862 1.0888 1.0909 1.0896 1.0919 1.0923 1.0920 1.0937 1.0963 1.0660 1.0655 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0003 0.0019 0.0082 0.0127 0.0179 0.0865 0.1232 0.1061 0.0627 0.1338 0.1228 0.3570 0.3220 0.1596 0.0808 0.5420 0.1176 0.4902 0.1312 0.3502 0.3180 0.6582 0.9684 0.9667 1.0187 0.8890 0.9225 1.0112 1.8360 0.6670 0.6510 2.3128 0.8563 2.2204 0.6598 0.5938 2.0595 0.7181 0.9128 0.6518 1.9666 0.7750 0.7147 1.9771 0.7298 0.6816 3.4501 1.4944 1.2628 1.2495 1.2011 1.0975 0.9996 0.9933 1.1987 1.3024 1.4382 2.8382 1.8220 1.3446 1.9783 2.3114 1.8336 9.1057 4.9441 3.8435 5.2587 3.2432 4.3276 11.3192 9.0368 9.4749 8.5830 9.4780 10.4863 5.9189 6.2316 6.3569 6.3632 6.3849 6.4230 6.4754 6.4993 6.5447 8.0384 8.0372 8.0571</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.2632 3.2308 0.9008 1.4601 0.0330 2.9656 0.7338 1.2136 1.3460 0.9111 0.1063 0.2994 14.4128 30.7420 152.8014 15.7792 0.1796 4.8040 223.0548 0.9692 45.3721 65.5473 12.8829 11.6652 4.4766 5.1109 3.7254 1.8847 13.9559 20.0177 8.3931 0.5637 25.0643 46.1818 37.5937 17.5836 88.1408 49.8743 27.8860 0.1316 51.3252 8.5642 5.5470 38.5674 4.3931 41.3489 9.3266 15.9974 6.5352 1.1978 331.9327 119.3479 349.3865 58.5719 29.0187 136.7429 37.7774 305.8104 224.5730 70.2573 172.7010 97.0438 6.6315 25.0554 21.0559 3.1754 69.8118 27.1358 83.7813 465.9455 68.3175 9.5214 349.7013 342.5856 130.7326 10.6192 13.9281 17.0711 14.5479 3.2985 2.9281 12.2727 14.8625 6.4307 107.5901 19.8529 46.3834</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.01 0.01 -0.18 -0.01 0.01 0.13 0.01 0.03 0.30 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.07 0.00 -0.01 -0.04 -0.01 -0.01 0.11 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.12 0.00 0.01 -0.03 0.00 -0.02 -0.25 -0.01 0.00 0.15 -0.01 0.00 0.08 0.00 0.01 0.11 0.00 -0.02 -0.26 0.01 0.00 -0.07 0.00 -0.01 -0.08 -0.01 -0.01 0.17 -0.01 -0.01 0.03 0.00 0.01 0.26 0.00 0.01 -0.09 0.00 -0.04 -0.41 -0.01 -0.01 0.24 0.00 -0.02 -0.41 0.01 0.00 -0.08 0.01 0.01 -0.21 0.00 0.01 0.08 0.01 0.03 0.28 0.00 -0.01 0.24 0.00 0.00 0.10 0.01 0.00 0.18 0.00 0.00 -0.33 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.01 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.16 -0.01 0.00 -0.03 0.00 0.01 -0.12 0.00 0.00 0.05 0.00 0.00 0.11 -0.01 0.00 0.08 0.00 0.00 0.16 0.00 0.01 -0.24 0.00 0.01 -0.33 -0.01 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 0.30 -0.01 0.00 -0.09 0.00 0.01 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