<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183642</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="-3.55785"
                        y3="-0.08075"
                        z3="-0.32565"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9614"
                        y3="-2.66543"
                        z3="0.25817"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.57954"
                        y3="2.2357"
                        z3="-0.60162"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.62143"
                        y3="-0.08997"
                        z3="-0.10458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.52584"
                        y3="1.01827"
                        z3="-0.44266"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.16668"
                        y3="-0.22906"
                        z3="-0.22689"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12043"
                        y3="1.07351"
                        z3="-0.38482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44818"
                        y3="-1.40708"
                        z3="0.03886"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05382"
                        y3="-1.31403"
                        z3="0.09421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.09613"
                        y3="-0.05796"
                        z3="-0.01491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58719"
                        y3="1.9759"
                        z3="-0.68567"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.76046"
                        y3="1.28655"
                        z3="-0.6070"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85442"
                        y3="0.58753"
                        z3="-1.00587"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.74901"
                        y3="-0.68181"
                        z3="1.06177"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.24876"
                        y3="0.59444"
                        z3="-0.9265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14389"
                        y3="-0.66811"
                        z3="1.13619"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.89619"
                        y3="-0.03467"
                        z3="0.14183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4053"
                        y3="-2.78675"
                        z3="0.18028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.52118"
                        y3="-2.22212"
                        z3="0.29063"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.44964"
                        y3="3.01995"
                        z3="-0.88731"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.79815"
                        y3="1.52329"
                        z3="-0.70538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.34711"
                        y3="1.09365"
                        z3="-1.82774"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.16774"
                        y3="-1.1676"
                        z3="1.84374"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.83206"
                        y3="1.09374"
                        z3="-1.69805"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.64567"
                        y3="-1.15123"
                        z3="1.97263"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.03138"
                        y3="3.0074"
                        z3="-0.70803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.9823"
                        y3="-0.02816"
                        z3="0.20108"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.87824"
                        y3="-2.16151"
                        z3="0.94452"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5542"
                        y3="-3.85361"
                        z3="0.38384"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.75316"
                        y3="-2.5162"
                        z3="-0.82177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/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-9472.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=000183642.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 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">000183642</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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="30">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="30">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="30">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 4 4 5 5 5 6 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 12 8 18 7 26 7 9 10 6 7 11 8 9 19 13 14 12 20 21 15 22 16 23 17 24 17 25 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4025 1.4106 1.3766 1.4511 1.3739 0.99 1.408 1.412 1.4778 1.4188 1.4077 1.45 1.4052 1.3986 1.0926 1.4049 1.4052 1.3631 1.0722 1.0689 1.3966 1.0904 1.3969 1.0887 1.3987 1.0885 1.3985 1.0885 1.0877 1.0948 1.0963 1.0947</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="51">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 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 8 7 7 7 9 6 6 7 1 1 5 3 3 4 2 2 6 4 4 8 4 4 13 5 5 12 1 1 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 18 26 9 10 10 7 11 11 5 8 8 4 5 5 6 9 9 8 19 19 13 14 14 12 20 20 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">105.0117 116.031 111.22 119.4969 121.3296 119.1736 118.6329 105.9904 135.3766 110.1418 127.5268 122.3311 117.513 122.3683 120.1176 127.2889 115.228 117.4829 121.9302 119.6122 118.4562 120.3837 120.0338 119.5815 106.6407 125.4999 127.8594 112.2154 111.8692 135.9154 120.0705 119.5908 120.3332 120.0254 120.0229 119.9488 120.2199 119.8013 119.9786 120.2443 119.7941 119.9614 119.8543 120.0733 120.072 110.1587 101.9201 110.1615 111.5606 111.1348 111.5513</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 12 6 6 18 18 8 8 8 26 26 9 9 10 10 7 7 10 10 7 7 9 9 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 6 6 4 4 14 14 4 4 13 13 5 5 20 20 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">6 6 12 12 8 8 18 18 18 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 8 11 21 6 9 28 29 30 4 5 3 5 3 5 8 19 8 19 13 14 13 14 1 8 1 8 3 4 3 4 12 20 12 20 2 9 2 9 4 19 4 19 15 22 15 22 16 23 16 23 1 21 1 21 17 24 17 24 17 25 17 25 16 27 16 27 15 27 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.0108 -179.8104 0.0171 -179.9825 1.238 -178.9032 -61.6132 179.8587 61.3401 -174.8556 5.5217 -178.5296 1.102 1.4132 -178.9552 -0.8586 178.6986 179.1973 -1.2455 -47.4118 132.9519 132.5312 -47.1051 -179.9449 -0.133 0.0015 179.8134 178.9943 -0.6188 -0.9323 179.4546 0.0088 -179.9246 179.9419 0.0084 0.0137 -179.8424 -179.7637 0.3802 -179.7532 0.6846 0.1202 -179.4419 -178.9216 1.9268 0.7163 -178.4353 179.0743 -1.5355 -0.5648 178.8253 -0.0163 179.983 179.9151 -0.0856 -0.3129 179.8462 178.8324 -1.0085 0.0093 179.9085 -179.3813 0.5179 -0.2457 179.9769 179.5949 -0.1825 0.3978 -179.8249 -179.5013 0.2761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7871 LenP2D= 26140.</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= 204 RedAO= T EigKep= 2.09D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 15 out of a maximum of 164</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="84">0.00073 0.00365 0.00792 0.01081 0.01690 0.01722 0.01840 0.01886 0.01914 0.01977 0.02018 0.02030 0.02031 0.02052 0.02075 0.02091 0.02107 0.02112 0.02118 0.02122 0.02155 0.02255 0.02360 0.02672 0.04633 0.09919 0.10625 0.13311 0.15011 0.15995 0.15999 0.16000 0.16000 0.16005 0.16009 0.16023 0.16051 0.16152 0.16362 0.20992 0.21999 0.22275 0.22907 0.23486 0.24334 0.24804 0.25004 0.25102 0.25580 0.26135 0.31608 0.32490 0.34112 0.34252 0.34512 0.34565 0.34725 0.34986 0.34990 0.35044 0.35099 0.36022 0.36493 0.37131 0.37701 0.37977 0.39096 0.41387 0.41612 0.42049 0.42784 0.43279 0.43474 0.45091 0.45280 0.45566 0.45912 0.46127 0.47573 0.48233 0.48438 0.50376 0.51262 0.55113</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.17031259D-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">0.00079974 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">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 A49 A50 A51 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 D71</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.68403 2.67310 2.64533 2.78325 2.66820 1.86887 2.68536 2.69733 2.82268 2.68973 2.67921 2.75465 2.66992 2.66831 2.06688 2.68821 2.69001 2.60189 2.05895 2.05319 2.66695 2.06505 2.66630 2.07134 2.67218 2.07120 2.67213 2.07108 2.07086 2.08584 2.07900 2.08823 1.84514 2.07199 1.92525 2.06266 2.14642 2.07408 2.09969 1.85494 2.32845 1.91139 2.23574 2.13601 2.08787 2.11504 2.08023 2.23497 2.03028 2.01790 2.16964 2.07959 2.03359 2.12904 2.09350 2.06040 1.86752 2.23548 2.18010 1.94579 2.00825 2.32914 2.10848 2.08353 2.09117 2.11414 2.08515 2.08354 2.10380 2.08548 2.09391 2.09803 2.08871 2.09641 2.08148 2.10110 2.10059 1.94230 1.82633 1.93932 1.92410 1.90863 1.92209 0.00112 -3.13131 -0.00055 3.13729 0.16584 -2.98516 -1.11665 3.08872 1.01482 -2.91208 0.21891 3.13450 0.00330 0.00026 -3.13094 -0.01489 3.09639 3.11967 -0.05224 -0.65215 2.51367 2.49683 -0.62053 3.12717 -0.02296 -0.00125 3.13180 -3.11636 0.01468 0.00783 3.13887 0.00088 -3.12682 -3.12505 0.03043 -0.00789 -3.14013 -3.13925 0.01169 -3.12601 0.04517 0.00737 -3.10464 -3.10781 0.03404 0.00999 -3.13135 3.11021 -0.05989 -0.00809 3.10500 -0.00021 -3.13712 3.12805 -0.00886 -0.00486 3.13484 3.13647 -0.00701 0.00101 3.13357 -3.11210 0.02045 -0.00244 -3.13895 3.14105 0.00454 0.00435 3.14086 -3.12817 0.00834</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">-0.00008 0.00003 0.00001 -0.00001 -0.00006 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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="154">-0.00022 -0.00002 -0.00001 0.00001 -0.00019 -0.00006 -0.00001 0.00011 -0.00011 0.00003 0.00006 0.00005 0.00001 -0.00006 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00004 0.00020 -0.00010 0.00009 0.00000 0.00005 -0.00005 0.00000 0.00004 0.00005 -0.00009 0.00002 -0.00006 0.00003 -0.00018 0.00013 0.00006 0.00005 0.00004 -0.00009 0.00003 0.00006 -0.00009 -0.00001 -0.00021 0.00022 -0.00003 -0.00014 0.00017 0.00005 0.00002 -0.00007 0.00004 0.00010 -0.00013 0.00002 -0.00008 0.00006 0.00004 -0.00004 0.00000 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00009 -0.00003 -0.00021 0.00000 0.00015 0.00015 0.00184 0.00166 -0.00030 -0.00027 -0.00021 -0.00039 -0.00037 0.00008 0.00006 0.00005 0.00003 -0.00006 0.00002 -0.00003 0.00005 0.00033 0.00021 0.00030 0.00018 0.00017 -0.00002 0.00019 0.00000 -0.00005 -0.00002 -0.00007 -0.00005 -0.00009 -0.00011 -0.00007 -0.00009 -0.00038 -0.00021 -0.00016 0.00002 0.00018 0.00009 0.00002 -0.00007 -0.00011 -0.00011 0.00000 0.00001 0.00009 0.00014 -0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">-0.00008 0.00010 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00008 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 -0.00002 0.00002 0.00001 0.00001 0.00006 0.00000 0.00003 0.00001 0.00054 0.00035 0.00022 0.00022 0.00027 -0.00019 -0.00036 -0.00005 0.00011 -0.00009 0.00007 0.00000 -0.00005 0.00004 -0.00001 -0.00017 -0.00016 -0.00021 -0.00020 -0.00004 0.00001 -0.00012 -0.00007 0.00005 -0.00012 0.00015 -0.00001 0.00014 0.00000 0.00004 -0.00010 -0.00004 0.00015 -0.00011 0.00009 0.00007 0.00012 -0.00010 -0.00005 0.00004 -0.00003 0.00003 -0.00004 0.00003 -0.00006 0.00004 -0.00005 -0.00011 -0.00008 0.00002 0.00006 -0.00008 -0.00004 -0.00001 0.00004 -0.00007 -0.00006 0.00003 0.00004 0.00006 0.00006 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">-0.00029 0.00009 0.00004 0.00000 -0.00021 -0.00007 0.00000 0.00012 -0.00005 0.00001 0.00007 0.00007 0.00005 -0.00008 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 0.00004 0.00010 -0.00006 0.00018 -0.00008 0.00008 0.00001 0.00010 -0.00006 -0.00005 0.00005 0.00008 -0.00013 0.00002 0.00000 -0.00001 -0.00018 0.00012 0.00006 0.00006 0.00001 -0.00006 0.00003 0.00007 -0.00010 0.00002 -0.00024 0.00022 -0.00011 -0.00013 0.00024 0.00006 0.00001 -0.00007 0.00005 0.00008 -0.00013 0.00002 -0.00009 0.00006 0.00003 -0.00004 0.00000 -0.00006 0.00007 -0.00001 0.00005 -0.00008 -0.00005 0.00000 0.00011 -0.00003 -0.00015 0.00000 0.00018 0.00016 0.00238 0.00200 -0.00007 -0.00005 0.00006 -0.00059 -0.00073 0.00003 0.00017 -0.00003 0.00010 -0.00006 -0.00003 0.00000 0.00004 0.00016 0.00005 0.00009 -0.00002 0.00013 -0.00001 0.00007 -0.00007 0.00000 -0.00014 0.00008 -0.00005 0.00005 -0.00011 -0.00003 -0.00019 -0.00043 -0.00005 -0.00026 0.00011 0.00025 0.00021 -0.00008 -0.00011 -0.00007 -0.00014 0.00004 -0.00004 0.00013 0.00008 0.00002 -0.00003 -0.00014 -0.00011 0.00000 0.00003 -0.00008 0.00000 0.00000 0.00007 -0.00004 -0.00002 0.00001 0.00003 0.00006 0.00004 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.68374 2.67319 2.64536 2.78325 2.66799 1.86880 2.68536 2.69745 2.82262 2.68974 2.67928 2.75473 2.66997 2.66823 2.06689 2.68824 2.69006 2.60189 2.05897 2.05321 2.66698 2.06505 2.66631 2.07135 2.67218 2.07122 2.67217 2.07109 2.07086 2.08583 2.07901 2.08827 1.84523 2.07193 1.92543 2.06258 2.14650 2.07409 2.09979 1.85488 2.32841 1.91144 2.23582 2.13588 2.08788 2.11503 2.08022 2.23480 2.03039 2.01796 2.16970 2.07959 2.03353 2.12907 2.09356 2.06031 1.86754 2.23524 2.18032 1.94568 2.00813 2.32937 2.10853 2.08354 2.09111 2.11419 2.08523 2.08342 2.10382 2.08539 2.09397 2.09806 2.08867 2.09641 2.08142 2.10118 2.10058 1.94234 1.82625 1.93927 1.92410 1.90874 1.92206 0.00097 -3.13131 -0.00037 3.13744 0.16822 -2.98315 -1.11673 3.08867 1.01488 -2.91267 0.21818 3.13454 0.00347 0.00023 -3.13084 -0.01495 3.09637 3.11967 -0.05220 -0.65199 2.51373 2.49692 -0.62054 3.12730 -0.02297 -0.00118 3.13173 -3.11636 0.01454 0.00792 3.13881 0.00093 -3.12693 -3.12509 0.03024 -0.00832 -3.14019 -3.13951 0.01180 -3.12576 0.04538 0.00729 -3.10475 -3.10788 0.03390 0.01002 -3.13138 3.11034 -0.05981 -0.00807 3.10497 -0.00035 -3.13723 3.12806 -0.00882 -0.00494 3.13484 3.13647 -0.00693 0.00097 3.13354 -3.11210 0.02048 -0.00239 -3.13891 3.14103 0.00450 0.00435 3.14088 -3.12819 0.00834</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">0.000075 0.000012 0.005079 0.000800</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">-5.927299e-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 4 4 5 5 5 6 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 12 8 18 7 26 7 9 10 6 7 11 8 9 19 13 14 12 20 21 15 22 16 23 17 24 17 25 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4203 1.4145 1.3998 1.4728 1.412 0.989 1.421 1.4274 1.4937 1.4233 1.4178 1.4577 1.4129 1.412 1.0937 1.4225 1.4235 1.3769 1.0895 1.0865 1.4113 1.0928 1.4109 1.0961 1.4141 1.096 1.414 1.096 1.0959 1.1038 1.1002 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 8 7 7 7 9 6 6 7 1 1 5 3 3 4 2 2 6 4 4 8 4 4 13 5 5 12 1 1 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 18 26 9 10 10 7 11 11 5 8 8 4 5 5 6 9 9 8 19 19 13 14 14 12 20 20 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">105.7185 118.7166 110.3088 118.1816 122.981 118.8361 120.3034 106.2803 133.4106 109.5148 128.0986 122.3844 119.6259 121.1828 119.1885 128.0546 116.3262 115.6172 124.3111 119.1515 116.5162 121.9851 119.9486 118.0523 107.001 128.0833 124.9106 111.4854 115.0645 133.4497 120.8068 119.3777 119.8155 121.1313 119.4705 119.3783 120.5388 119.4891 119.9721 120.2083 119.6743 120.1153 119.26 120.3844 120.355 111.2854 104.6411 111.1151 110.2426 109.3566 110.1277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">12 12 6 6 18 18 8 8 8 26 26 9 9 10 10 7 7 10 10 7 7 9 9 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 6 6 4 4 14 14 4 4 13 13 5 5 20 20 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 6 12 12 8 8 18 18 18 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">5 8 11 21 6 9 28 29 30 4 5 3 5 3 5 8 19 8 19 13 14 13 14 1 8 1 8 3 4 3 4 12 20 12 20 2 9 2 9 4 19 4 19 15 22 15 22 16 23 16 23 1 21 1 21 17 24 17 24 17 25 17 25 16 27 16 27 15 27 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.0642 -179.4106 -0.0318 179.7532 9.502 -171.037 -63.9795 176.9708 58.145 -166.85 12.5425 179.5939 0.1893 0.0149 -179.3897 -0.8529 177.4103 178.7439 -2.9929 -37.3657 144.0229 143.0579 -35.5535 179.1739 -1.3156 -0.0715 179.439 -178.5541 0.8409 0.4487 179.8438 0.0507 -179.1535 -179.0525 1.7433 -0.4522 -179.9165 -179.866 0.6698 -179.1072 2.588 0.4222 -177.8827 -178.0644 1.9503 0.5723 -179.4131 178.2018 -3.4314 -0.4636 177.9032 -0.0119 -179.7436 179.2243 -0.5074 -0.2786 179.6132 179.7067 -0.4015 0.0578 179.5401 -178.3105 1.1718 -0.14 -179.8489 179.9688 0.2599 0.2491 179.9581 -179.2309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.557855"
                                 y3="-0.080746"
                                 z3="-0.32565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.961401"
                                 y3="-2.665428"
                                 z3="0.258169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.579543"
                                 y3="2.235698"
                                 z3="-0.60162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.621434"
                                 y3="-0.089965"
                                 z3="-0.104575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.525838"
                                 y3="1.018266"
                                 z3="-0.442659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.166683"
                                 y3="-0.229055"
                                 z3="-0.22689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.120427"
                                 y3="1.073507"
                                 z3="-0.384824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.448184"
                                 y3="-1.407081"
                                 z3="0.038862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.053816"
                                 y3="-1.31403"
                                 z3="0.094205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.096133"
                                 y3="-0.057955"
                                 z3="-0.014911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.587189"
                                 y3="1.975896"
                                 z3="-0.685667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.760464"
                                 y3="1.286552"
                                 z3="-0.607003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.854418"
                                 y3="0.587533"
                                 z3="-1.005868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.749011"
                                 y3="-0.68181"
                                 z3="1.06177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.248756"
                                 y3="0.594442"
                                 z3="-0.926501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.143895"
                                 y3="-0.668108"
                                 z3="1.136188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.896191"
                                 y3="-0.034671"
                                 z3="0.141831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.405303"
                                 y3="-2.78675"
                                 z3="0.180281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.521177"
                                 y3="-2.222123"
                                 z3="0.290631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.449642"
                                 y3="3.019946"
                                 z3="-0.887307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.798146"
                                 y3="1.523291"
                                 z3="-0.705378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.347108"
                                 y3="1.093648"
                                 z3="-1.827736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.167742"
                                 y3="-1.167598"
                                 z3="1.843737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.832059"
                                 y3="1.093742"
                                 z3="-1.69805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.645667"
                                 y3="-1.151228"
                                 z3="1.97263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.03138"
                                 y3="3.007404"
                                 z3="-0.708029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.982298"
                                 y3="-0.028157"
                                 z3="0.20108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.878244"
                                 y3="-2.161505"
                                 z3="0.944518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.554199"
                                 y3="-3.853614"
                                 z3="0.383837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.753157"
                                 y3="-2.516199"
                                 z3="-0.821773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/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">0.8792456 0.2595969 0.2079961</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="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.507151"
                                 y3="3.026612"
                                 z3="-1.090601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.841349"
                                 y3="1.605634"
                                 z3="-0.786051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.438863"
                                 y3="1.351129"
                                 z3="-1.687453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.182393"
                                 y3="-1.363066"
                                 z3="1.693355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.928469"
                                 y3="1.276634"
                                 z3="-1.556295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.66904"
                                 y3="-1.446275"
                                 z3="1.821237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.123261"
                                 y3="3.087946"
                                 z3="-0.735071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.066165"
                                 y3="-0.12294"
                                 z3="0.197725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.03742"
                                 y3="-2.252898"
                                 z3="0.920462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.556241"
                                 y3="-3.950986"
                                 z3="0.528107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.713814"
                                 y3="-2.722811"
                                 z3="-0.789057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.152158 0.000000 4.783052 5.700885 0.000000 4.233350 3.738067 2.448801 0.000000 2.322475 3.813067 2.465089 2.448367 0.000000 1.420329 2.528635 3.762580 2.829065 1.423345 0.000000 3.660100 4.289904 1.411950 1.421032 1.417776 2.464237 0.000000 2.547522 1.399846 4.307616 2.510641 2.485203 1.412858 2.895747 0.000000 3.758318 2.388830 3.738880 1.427367 2.786638 2.390610 2.443879 1.412010 0.000000 5.726889 4.893534 2.932229 1.493696 3.842205 4.320766 2.561516 3.845686 2.514977 0.000000 2.307246 4.828079 3.154138 3.869861 1.457698 2.305229 2.641122 3.663557 4.213141 5.190286 0.000000 1.414545 4.490673 4.449268 4.661683 2.279103 2.259836 3.679850 3.643524 4.597392 6.103140 1.376862 0.000000 6.599896 6.114015 2.892806 2.550645 4.499744 5.253491 3.116981 4.992804 3.748181 1.422539 5.669782 6.754797 0.000000 6.546421 5.129845 4.219731 2.525950 4.918867 5.139774 3.766928 4.370084 2.990552 1.423494 6.313425 7.101178 2.440196 0.000000 7.985106 7.259389 4.148777 3.842828 5.898019 6.618861 4.502519 6.242184 4.912587 2.464087 7.056694 8.158952 1.411288 2.815133 0.000000 7.941973 6.454313 5.163438 3.828909 6.224798 6.530303 4.976075 5.758125 4.364643 2.468574 7.584199 8.448642 2.822361 1.410943 2.440011 0.000000 8.584278 7.414786 5.142932 4.351518 6.645856 7.174668 5.282024 6.573438 5.170987 2.858355 7.914117 8.922835 2.453435 2.449061 1.414057 1.414029 0.000000 2.913086 1.472831 6.629216 4.975270 4.410180 2.990395 5.238665 2.471848 3.738012 6.249097 5.053863 4.321478 7.403763 6.581002 8.613436 7.919022 8.849115 0.000000 4.663006 2.536672 4.623288 2.180508 3.879776 3.373249 3.434441 2.137529 1.093745 2.704381 5.302143 5.620855 3.985040 2.705742 4.923750 3.963483 4.924687 3.996583 0.000000 3.350457 5.895962 3.130741 4.485108 2.295924 3.367483 3.108979 4.684418 5.072328 5.640345 1.089549 2.190877 5.895806 6.842369 7.229272 8.020405 8.197087 6.139691 6.164239 0.000000 2.117455 5.264689 5.417574 5.748031 3.356848 3.261123 4.744242 4.589635 5.636831 7.188267 2.265799 1.086504 7.813685 8.180646 9.217649 9.531232 10.002592 4.831215 6.633748 2.749620 0.000000 6.353521 6.332696 2.360269 2.768024 4.172707 5.111137 2.863312 5.108648 4.055818 2.177833 5.162361 6.325113 1.092775 3.432791 2.172441 3.915109 3.440541 7.493856 4.504283 5.256095 7.340217 0.000000 6.255755 4.528366 4.723521 2.730503 4.941952 4.903414 4.017894 3.972463 2.723554 2.182440 6.350906 6.966089 3.436162 1.096107 3.910905 2.170161 3.437332 5.982658 2.266749 7.000822 8.018328 4.343097 0.000000 8.722898 8.197226 4.605749 4.720005 6.566594 7.401920 5.183630 7.136093 5.855780 3.451566 7.606320 8.776695 2.171610 3.911145 1.096034 3.435535 2.179310 9.508843 5.923408 7.652956 9.805655 2.494171 5.006913 0.000000 8.650555 6.895119 6.163817 4.698341 7.080735 7.258798 5.901739 6.369775 5.023651 3.456186 8.458946 9.249081 3.918256 2.173247 3.436407 1.095968 2.180768 8.365599 4.461416 8.943335 10.322771 5.010994 2.491323 4.346178 0.000000 4.696792 6.138192 0.988964 3.264584 2.516286 3.926259 1.985183 4.743441 4.421644 3.896472 2.719659 4.085924 3.853675 5.141789 5.058281 6.097623 6.070803 6.901783 5.389395 2.411036 4.945725 3.238525 5.569991 5.429110 7.075310 0.000000 9.679936 8.439016 6.133584 5.447323 7.731200 8.269677 6.356957 7.644822 6.237160 3.954206 8.980313 10.009525 3.446870 3.443446 2.183579 2.183239 1.095852 9.884222 5.923310 9.223948 11.087365 4.345584 4.342638 2.515899 2.517730 7.034834 0.000000 2.561585 2.137252 6.680908 5.271512 4.355316 2.971864 5.340288 2.817769 4.163307 6.617846 4.788762 3.907900 7.795634 6.968945 9.045961 8.345346 9.297754 1.103778 4.571969 5.853147 4.294969 7.857001 6.330501 9.948823 8.790022 6.825397 10.350918 0.000000 3.998621 2.049074 7.604358 5.772140 5.465195 4.051989 6.198433 3.335188 4.430764 6.927379 6.152894 5.401930 8.126509 7.088015 9.255482 8.360193 9.368115 1.100157 4.444040 7.239315 5.852737 8.304360 6.402113 10.181505 8.694884 7.932687 10.361168 1.808031 0.000000 2.734696 2.136113 6.605036 5.155789 4.340560 3.003289 5.265380 2.775507 4.048369 6.475320 4.833098 4.038155 7.484037 6.994200 8.740058 8.326121 9.122199 1.105045 4.415284 5.882417 4.472894 7.433675 6.540377 9.553704 8.872170 6.830803 10.167647 1.802219 1.807806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8378442 0.2552667 0.2005780</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= 199 199 199 199 200 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7840 LenP2D= 25944.</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= 204 RedAO= T EigKep= 2.13D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 199 199 199 199 MxSgAt= 30 MxSgA2= 30.</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">-803.149246871521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.201080547722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051833676200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.325489517293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124408969572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.868993440293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456496077000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.343580096428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.474586656134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.390837191236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047257094808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391749777635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000912586399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391818971172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069193537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391827874588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008903416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391830869770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002995183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949482735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118612965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949780355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949699804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949836471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949840469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949840532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949840637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.391949840632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.391949841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.003555062902e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.331130631311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.499150456006e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.09250964e+00 8.09962997e-01 -2.06667662e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">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">-0.004318344 0.004505312 -0.001134966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002381189 -0.008185371 0.001684578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008545830 0.028803009 -0.004154605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677805 -0.003694590 0.000504926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001537441 -0.008727073 0.001301372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009398699 -0.004076035 0.001617586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006533662 -0.009952081 -0.000436346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104798 -0.000266920 0.000712280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004826843 0.004716023 0.001745939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009327701 0.001737473 -0.000812775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010858247 -0.001930322 0.000882981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008989107 -0.006264603 0.000878331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536988 0.004580997 -0.006206586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001760458 -0.004192100 0.002931146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003992644 0.004585494 -0.007413839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004716850 -0.005143662 0.007679154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010486520 -0.000154432 0.001024390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534287 -0.013976718 0.003105806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070366 -0.000938959 -0.000209112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003148577 0.012484443 -0.002718128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011498264 0.008433076 -0.002251879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595081 0.000172619 -0.001610323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003229612 -0.001614217 0.003218726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002826693 0.002163292 -0.003726168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468779 -0.002167336 0.004039482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002133452 -0.000470246 0.000506177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005681723 0.000112594 0.000463073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006183897 0.001212338 0.002405934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008132768 -0.001960555 -0.000218037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005772094 0.000208549 -0.003809120</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028803009</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005813813</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-803.400847663909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.400912456724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064792816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.400912570243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401030846596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118276353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401029052949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001793647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401031339485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002286536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401031303500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401031351437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401031352007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401031352086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401031352121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-803.401031352</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.995336592475e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.297809539038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.482970185671e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.837119 -18.796361 -18.791502 -9.971524 -9.970568 -9.970321 -9.970211 -9.944438 -9.928698 -9.927481 -9.918853 -9.911107 -9.904367 -9.898493 -9.898146 -9.896978 -9.896929 -9.893212 -1.023258 -0.973155 -0.965219 -0.790550 -0.767251 -0.737764 -0.706198 -0.680389 -0.665111 -0.655816 -0.627676 -0.581352 -0.570128 -0.542919 -0.533762 -0.520432 -0.511332 -0.471104 -0.461349 -0.453379 -0.432296 -0.418383 -0.413892 -0.401849 -0.395468 -0.390921 -0.377982 -0.376025 -0.367595 -0.360600 -0.350098 -0.343006 -0.341387 -0.323732 -0.314287 -0.311177 -0.294118 -0.285996 -0.281335 -0.264057 -0.251643 -0.230962 -0.216587 -0.199826 -0.171548 -0.056355 -0.049921 -0.027786 0.001236 0.006873 0.020286 0.027454 0.066530 0.088037 0.099849 0.103000 0.112844 0.114117 0.121763 0.128055 0.138325 0.147269 0.151116 0.158250 0.166010 0.175667 0.179201 0.184117 0.200653 0.215033 0.216986 0.220946 0.224658 0.230318 0.234133 0.247347 0.259552 0.261070 0.263067 0.275770 0.280666 0.286464 0.296183 0.301697 0.311216 0.316238 0.320472 0.325457 0.336062 0.338099 0.351839 0.359606 0.362392 0.372726 0.378360 0.380190 0.389282 0.393815 0.400986 0.403916 0.407180 0.412257 0.419025 0.427546 0.428124 0.435248 0.440329 0.461389 0.472399 0.480763 0.485725 0.498055 0.508664 0.530263 0.542443 0.562022 0.571870 0.580754 0.598546 0.627016 0.631799 0.638406 0.648610 0.652345 0.669816 0.675723 0.691272 0.728778 0.733322 0.749665 0.763837 0.793126 0.803289 0.825502 0.835735 0.866395 0.871774 0.886558 0.910108 0.937666 0.942946 0.951239 0.972036 0.994507 0.996931 1.030027 1.044053 1.056538 1.066385 1.085123 1.086570 1.110656 1.119141 1.131660 1.150763 1.159942 1.185138 1.191278 1.239622 1.266920 1.287450 1.333833 1.352057 1.410149 1.501668 1.708158 1.772025 1.801281 22.246233 22.429722 22.453122 22.517823 22.551266 22.565382 22.568777 22.623420 22.649531 22.670269 22.688925 22.719930 22.726828 22.784083 22.806732 41.511787 41.523304 41.563570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.115894 29.116859 29.116628 15.956286 15.955025 15.955489 15.953722 15.958233 15.951999 15.954465 15.953999 15.954508 15.953479 15.955667 15.956116 15.955566 15.954812 15.954388 2.478662 2.575607 2.555124 1.643510 1.537417 1.731254 1.706824 1.739435 1.607625 1.730699 1.734216 1.638116 1.589788 1.690783 1.468378 1.571445 1.565595 1.677960 1.248592 1.634186 1.382185 1.263506 1.471107 1.454684 1.309627 1.427651 1.295111 1.504502 1.350632 1.392038 1.656492 1.491961 2.020788 1.611089 1.315136 1.550292 1.505536 1.636157 2.201186 1.813928 1.546985 1.425991 1.142286 1.286833 1.912775 1.696858 1.543696 1.382952 1.807420 1.576044 1.529721 2.049017 1.949886 1.991351 1.568531 1.602569 1.246572 1.431371 1.472313 1.742552 1.190958 1.218775 1.560292 2.127404 1.838159 1.429104 1.193916 1.462197 1.596855 1.267987 1.502417 1.271928 1.473405 1.153594 1.708797 1.384430 1.306718 1.608853 1.646070 1.260207 1.478719 1.525901 1.720147 1.333148 1.586435 1.784674 1.630481 1.535221 1.478520 1.521093 1.522419 2.126966 2.113508 1.510245 1.657758 1.536786 2.111830 1.610374 2.146543 1.787469 2.415289 1.572884 2.144394 1.766741 1.802926 2.202480 2.085931 1.730090 1.866438 1.824505 1.723142 1.909944 1.917768 2.125434 2.425899 2.443480 1.902751 2.175940 2.570164 2.573716 2.373530 2.656952 2.528337 3.163792 2.142222 2.079075 2.332430 2.785138 2.696475 2.522850 2.512028 2.503955 2.576683 2.506072 2.697840 2.682865 2.666912 2.786719 2.798808 3.002512 2.807393 2.839624 2.833019 2.907415 2.937040 2.896064 2.696557 3.072533 2.569774 2.665043 2.769637 2.903180 2.677536 2.679656 2.955550 2.971596 2.871086 2.729701 3.038892 2.842494 2.814789 2.716646 2.936483 2.942779 2.908205 5.135783 5.423505 5.370563 57.410634 57.403751 57.399484 57.391679 57.409871 57.406462 57.413471 57.403602 57.403559 57.399481 57.396830 57.397460 57.392253 57.383751 57.381167 105.844358 105.844622 105.840300</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.995336592475D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3218.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T05:01:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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="30">-0.239510 -0.250337 -0.406901 0.307548 0.160653 0.002792 -0.054033 0.240483 -0.553474 0.341443 -0.381290 -0.180862 -0.363996 -0.422629 -0.244928 -0.235114 -0.246807 -0.521937 0.281268 0.252923 0.271224 0.254370 0.251930 0.226628 0.226571 0.359349 0.229703 0.232208 0.231953 0.230771</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="58">-9.97032 -9.97021 -9.94444 -9.92870 -9.92748 -9.91885 -9.91111 -9.90437 -9.89849 -9.89815 -9.89698 -9.89693 -9.89321 -1.02326 -0.97316 -0.96522 -0.79055 -0.76725 -0.73776 -0.70620 -0.68039 -0.66511 -0.65582 -0.62768 -0.58135 -0.57013 -0.54292 -0.53376 -0.52043 -0.51133 -0.47110 -0.46135 -0.45338 -0.43230 -0.41838 -0.41389 -0.40185 -0.39547 -0.39092 -0.37798 -0.37602 -0.36759 -0.36060 -0.35010 -0.34301 -0.34139 -0.32373 -0.31429 -0.31118 -0.29412 -0.28600 -0.28134 -0.26406 -0.25164 -0.23096 -0.21659 -0.19983 -0.17155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.05635 -0.04992 -0.02779 0.00124 0.00687 0.02029 0.02745 0.06653 0.08804 0.09985 0.10300 0.11284 0.11412 0.12176 0.12805 0.13833 0.14727 0.15112 0.15825 0.16601 0.17567 0.17920 0.18412 0.20065 0.21503 0.21699 0.22095 0.22466 0.23032 0.23413 0.24735 0.25955 0.26107 0.26307 0.27577 0.28067 0.28646 0.29618 0.30170 0.31122 0.31624 0.32047 0.32546 0.33606 0.33810 0.35184 0.35961 0.36239 0.37273 0.37836 0.38019 0.38928 0.39382 0.40099 0.40392 0.40718 0.41226 0.41903 0.42755 0.42812 0.43525 0.44033 0.46139 0.47240 0.48076 0.48573 0.49805 0.50866 0.53026 0.54244 0.56202 0.57187 0.58075 0.59855 0.62702 0.63180 0.63841 0.64861 0.65234 0.66982 0.67572 0.69127 0.72878 0.73332 0.74967 0.76384 0.79313 0.80329 0.82550 0.83573 0.86640 0.87177 0.88656 0.91011 0.93767 0.94295 0.95124 0.97204 0.99451 0.99693 1.03003 1.04405 1.05654 1.06638 1.08512 1.08657 1.11066 1.11914 1.13166 1.15076 1.15994 1.18514 1.19128 1.23962 1.26692 1.28745 1.33383 1.35206 1.41015 1.50167 1.70816 1.77202 1.80128 22.24623 22.42972 22.45312 22.51782 22.55127 22.56538 22.56878 22.62342 22.64953 22.67027 22.68892 22.71993 22.72683 22.78408 22.80673 41.51179 41.52330 41.56357</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13239 0.85926 0.95503 0.90206 1.08033 1.10383 1.23299 0.26681 0.26568 0.44608 1.13232 0.85938 0.94421 0.90291 1.04434 1.08688 1.29875 0.22097 0.30807 0.46740 1.13231 0.85943 0.94787 0.90234 1.16553 0.97799 1.30954 0.38917 0.21650 0.52333 1.17430 0.81386 0.74738 0.46313 0.90826 0.89605 0.81271 -0.12151 -0.26695 0.23761 1.17423 0.81393 0.74414 0.43676 0.91882 0.88802 0.84633 -0.12151 -0.10047 0.23104 1.17432 0.81382 0.75896 0.38769 0.72881 0.95007 0.89193 0.02826 0.01988 0.21409 1.17436 0.81383 0.75759 0.39018 0.89922 0.80135 0.84760 0.14624 0.04300 0.18956 1.17435 0.81397 0.76396 0.30894 0.92958 0.78845 0.84572 -0.05074 0.01384 0.19155 1.17431 0.81398 0.74341 0.59294 0.90092 0.92743 0.80391 0.17358 0.16196 0.25563 1.17436 0.81387 0.75259 0.45748 0.89454 0.84073 0.86263 -0.12537 0.08534 -0.07716 1.17430 0.81415 0.74406 0.52109 0.88465 0.93138 0.82967 0.01368 0.19564 0.26856 1.17448 0.81408 0.77482 0.46804 0.98543 0.72088 0.82772 0.13112 0.05245 0.22043 1.17439 0.81399 0.75418 0.56075 0.92210 0.82524 0.86139 0.03249 0.20108 0.21647 1.17439 0.81400 0.75132 0.56214 0.92605 0.82223 0.86360 0.07738 0.22360 0.18529 1.17441 0.81413 0.75435 0.52481 0.92224 0.82314 0.85975 0.03528 0.19044 0.14218 1.17441 0.81414 0.75386 0.52649 0.91817 0.82399 0.86364 0.01360 0.19216 0.15890 1.17442 0.81416 0.75509 0.53248 0.93636 0.81629 0.84900 0.14680 0.14287 0.07728 1.17436 0.81430 0.75039 0.68509 0.69578 0.96725 0.96842 0.06160 0.19677 0.19901 0.51086 0.21689 0.51080 0.24393 0.51043 0.22463 0.51445 0.22326 0.51683 0.24125 0.51652 0.26133 0.51651 0.26082 0.48467 0.15479 0.51628 0.25742 0.51226 0.25274 0.51353 0.25235 0.51223 0.26136</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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="30">-0.244467 -0.265246 -0.424028 0.335151 0.168721 0.032159 -0.062924 0.220389 -0.548084 0.320984 -0.377171 -0.169458 -0.362077 -0.400008 -0.240723 -0.239358 -0.244751 -0.512964 0.272251 0.245274 0.264933 0.262293 0.241921 0.222153 0.222667 0.360535 0.226304 0.235004 0.234112 0.226408</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">-1.15897500e+00 6.63096439e-01 -2.39430626e-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">-2.9458 1.6854 -0.6086</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.7581 -93.5142 -105.0422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4158 2.9448 -6.2245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3467 1.5906 -9.9373 -3.4158 2.9448 -6.2245</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.0950 51.0291 42.7106 -49.8720 0.3379 7.4843 -2.8208 7.3100 2.1131 -7.4667</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4551.4518 -1271.0806 -372.9351 -122.7074 -62.4113 -113.8054 156.9122 -107.8528 196.8880 -995.5581 -918.8143 -292.2025 -29.5295 -9.5195 -43.4856</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">-803.4010314</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.014E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.476E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2055983,1.1825644,-7.3881627,-2.5395367,2.1893622,-4.6277528</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.158975 0.6630964 -0.2394306</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="-3.60119552"
                        y3="-0.03677927"
                        z3="-0.28794288">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000091809 -0.000035142 -0.000010782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017354 -0.000017818 0.000001198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000053056 -0.000033773 0.000013197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033475 0.000034323 -0.000002751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019639 -0.000025720 0.000016354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000128633 0.000013565 0.000013014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048994 0.000053992 -0.000024852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000060166 0.000002571 -0.000000233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000041799 -0.000014815 -0.000000337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036712 -0.000006387 -0.000006590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000033635 -0.000012547 -0.000012937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008819 0.000050133 -0.000002548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001089 0.000004527 0.000004318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003536 0.000000787 -0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010183 -0.000006552 0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004734 -0.000001903 0.000010526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016371 0.000009377 -0.000007857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001505 0.000016263 0.000006899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001894 -0.000002814 0.000003050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021458 0.000005022 -0.000003941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013077 -0.000014949 0.000003853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001646 -0.000000198 -0.000005941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007600 -0.000000940 0.000006843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003508 0.000004934 -0.000006148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000690 -0.000000597 0.000005549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019253 -0.000012961 -0.000006516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002191 -0.000001281 0.000003574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001254 0.000001249 0.000006046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006470 -0.000002448 0.000007438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003587 -0.000005894 -0.000008971</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9853104"
                        y3="-2.63696284"
                        z3="0.46309537"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.52562251"
                        y3="2.34171135"
                        z3="-0.72354001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.62844618"
                        y3="-0.02702582"
                        z3="-0.11105343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.54736308"
                        y3="1.0270988"
                        z3="-0.49728883"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1940697"
                        y3="-0.20283793"
                        z3="-0.18917217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13360987"
                        y3="1.12323018"
                        z3="-0.45092454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47561086"
                        y3="-1.3727693"
                        z3="0.14436435"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07000801"
                        y3="-1.24035049"
                        z3="0.16712453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11958435"
                        y3="-0.01797242"
                        z3="-0.02414958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.607034"
                        y3="1.98184618"
                        z3="-0.79802033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.80250826"
                        y3="1.31238064"
                        z3="-0.66234718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92236987"
                        y3="0.73452756"
                        z3="-0.9257568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77855865"
                        y3="-0.80146605"
                        z3="0.96490352"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.33082784"
                        y3="0.69318786"
                        z3="-0.84657204"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18665264"
                        y3="-0.84086862"
                        z3="1.04539503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.97236546"
                        y3="-0.09463404"
                        z3="0.13695348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.42214195"
                        y3="-2.89161527"
                        z3="0.26334835"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5022352"
                        y3="-2.14577806"
                        z3="0.38852334"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.50715115"
                        y3="3.02661225"
                        z3="-1.0906011"/>
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                        id="a21"
                        x3="-4.84134929"
                        y3="1.605634"
                        z3="-0.78605063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43886282"
                        y3="1.35112887"
                        z3="-1.68745317"/>
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                        id="a23"
                        x3="2.18239312"
                        y3="-1.36306642"
                        z3="1.6933548"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92846877"
                        y3="1.27663399"
                        z3="-1.55629507"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6690398"
                        y3="-1.44627481"
                        z3="1.82123704"/>
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                        id="a26"
                        x3="-0.12326146"
                        y3="3.08794558"
                        z3="-0.73507125"/>
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                        id="a27"
                        x3="6.06616527"
                        y3="-0.12293963"
                        z3="0.19772529"/>
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                        id="a28"
                        x3="-4.03742005"
                        y3="-2.25289789"
                        z3="0.92046217"/>
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                        x3="-3.55624126"
                        y3="-3.95098558"
                        z3="0.52810654"/>
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                        id="a30"
                        x3="-3.71381358"
                        y3="-2.72281081"
                        z3="-0.78905678"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183642</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12O3)]</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="-3.6012"
                        y3="-0.03678"
                        z3="-0.28794"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.98531"
                        y3="-2.63696"
                        z3="0.4631"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.52562"
                        y3="2.34171"
                        z3="-0.72354"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.62845"
                        y3="-0.02703"
                        z3="-0.11105"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.54736"
                        y3="1.0271"
                        z3="-0.49729"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.19407"
                        y3="-0.20284"
                        z3="-0.18917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13361"
                        y3="1.12323"
                        z3="-0.45093"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47561"
                        y3="-1.37277"
                        z3="0.14436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07001"
                        y3="-1.24035"
                        z3="0.16713"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11958"
                        y3="-0.01797"
                        z3="-0.02415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.60703"
                        y3="1.98185"
                        z3="-0.79802"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.80251"
                        y3="1.31238"
                        z3="-0.66235"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92237"
                        y3="0.73453"
                        z3="-0.92576"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77856"
                        y3="-0.80147"
                        z3="0.9649"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.33083"
                        y3="0.69319"
                        z3="-0.84657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18665"
                        y3="-0.84087"
                        z3="1.0454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.97236"
                        y3="-0.09463"
                        z3="0.13695"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.42214"
                        y3="-2.89162"
                        z3="0.26335"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.50224"
                        y3="-2.14578"
                        z3="0.38852"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.50715"
                        y3="3.02661"
                        z3="-1.0906"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.84135"
                        y3="1.60563"
                        z3="-0.78605"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43886"
                        y3="1.35113"
                        z3="-1.68745"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18239"
                        y3="-1.36307"
                        z3="1.69336"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92847"
                        y3="1.27663"
                        z3="-1.5563"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.66904"
                        y3="-1.44628"
                        z3="1.82124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.12326"
                        y3="3.08795"
                        z3="-0.73507"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.06616"
                        y3="-0.12294"
                        z3="0.19773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.03742"
                        y3="-2.2529"
                        z3="0.92046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.55624"
                        y3="-3.95099"
                        z3="0.52811"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.71381"
                        y3="-2.72281"
                        z3="-0.78906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/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-10277.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=000183642-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">000183642</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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="30">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="30">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="30">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">0.000111 0.000035 0.042770 0.010282</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">-6.980985e-07</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">1211.9046555633</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-3.601196"
                                 y3="-0.036779"
                                 z3="-0.287943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.98531"
                                 y3="-2.636963"
                                 z3="0.463095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.525623"
                                 y3="2.341711"
                                 z3="-0.72354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.628446"
                                 y3="-0.027026"
                                 z3="-0.111053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.547363"
                                 y3="1.027099"
                                 z3="-0.497289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.19407"
                                 y3="-0.202838"
                                 z3="-0.189172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.13361"
                                 y3="1.12323"
                                 z3="-0.450925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.475611"
                                 y3="-1.372769"
                                 z3="0.144364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.070008"
                                 y3="-1.24035"
                                 z3="0.167125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.119584"
                                 y3="-0.017972"
                                 z3="-0.02415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.607034"
                                 y3="1.981846"
                                 z3="-0.79802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.802508"
                                 y3="1.312381"
                                 z3="-0.662347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.92237"
                                 y3="0.734528"
                                 z3="-0.925757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.778559"
                                 y3="-0.801466"
                                 z3="0.964904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.330828"
                                 y3="0.693188"
                                 z3="-0.846572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.186653"
                                 y3="-0.840869"
                                 z3="1.045395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.972365"
                                 y3="-0.094634"
                                 z3="0.136953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.422142"
                                 y3="-2.891615"
                                 z3="0.263348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.502235"
                                 y3="-2.145778"
                                 z3="0.388523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.507151"
                                 y3="3.026612"
                                 z3="-1.090601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.841349"
                                 y3="1.605634"
                                 z3="-0.786051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.438863"
                                 y3="1.351129"
                                 z3="-1.687453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.182393"
                                 y3="-1.363066"
                                 z3="1.693355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.928469"
                                 y3="1.276634"
                                 z3="-1.556295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.66904"
                                 y3="-1.446275"
                                 z3="1.821237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.123261"
                                 y3="3.087946"
                                 z3="-0.735071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.066165"
                                 y3="-0.12294"
                                 z3="0.197725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.03742"
                                 y3="-2.252898"
                                 z3="0.920462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.556241"
                                 y3="-3.950986"
                                 z3="0.528107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.713814"
                                 y3="-2.722811"
                                 z3="-0.789057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.152158 0.000000 4.783053 5.700884 0.000000 4.233351 3.738066 2.448801 0.000000 2.322475 3.813068 2.465089 2.448367 0.000000 1.420329 2.528636 3.762580 2.829065 1.423345 0.000000 3.660101 4.289904 1.411950 1.421032 1.417776 2.464237 0.000000 2.547522 1.399846 4.307616 2.510641 2.485203 1.412858 2.895746 0.000000 3.758319 2.388830 3.738880 1.427367 2.786638 2.390610 2.443878 1.412010 0.000000 5.726890 4.893534 2.932228 1.493696 3.842204 4.320766 2.561516 3.845686 2.514977 0.000000 2.307246 4.828079 3.154139 3.869861 1.457698 2.305229 2.641121 3.663557 4.213140 5.190286 0.000000 1.414545 4.490673 4.449268 4.661683 2.279103 2.259835 3.679849 3.643523 4.597392 6.103139 1.376862 0.000000 6.599897 6.114015 2.892806 2.550646 4.499744 5.253491 3.116981 4.992804 3.748181 1.422539 5.669782 6.754797 0.000000 6.546422 5.129845 4.219730 2.525951 4.918868 5.139775 3.766929 4.370084 2.990553 1.423495 6.313425 7.101179 2.440196 0.000000 7.985106 7.259389 4.148777 3.842828 5.898019 6.618862 4.502519 6.242184 4.912587 2.464087 7.056694 8.158952 1.411288 2.815133 0.000000 7.941973 6.454313 5.163438 3.828910 6.224799 6.530304 4.976076 5.758125 4.364643 2.468575 7.584199 8.448643 2.822362 1.410943 2.440012 0.000000 8.584278 7.414786 5.142931 4.351518 6.645856 7.174668 5.282024 6.573437 5.170986 2.858355 7.914116 8.922834 2.453435 2.449061 1.414056 1.414029 0.000000 2.913086 1.472832 6.629215 4.975270 4.410180 2.990394 5.238665 2.471848 3.738012 6.249096 5.053862 4.321478 7.403764 6.581003 8.613436 7.919023 8.849114 0.000000 4.663006 2.536672 4.623288 2.180508 3.879776 3.373249 3.434441 2.137529 1.093745 2.704381 5.302143 5.620854 3.985041 2.705742 4.923750 3.963484 4.924687 3.996583 0.000000 3.350456 5.895962 3.130741 4.485107 2.295923 3.367483 3.108978 4.684417 5.072327 5.640345 1.089549 2.190876 5.895805 6.842369 7.229272 8.020405 8.197086 6.139690 6.164238 0.000000 2.117454 5.264689 5.417574 5.748031 3.356848 3.261123 4.744242 4.589635 5.636831 7.188267 2.265798 1.086504 7.813685 8.180646 9.217649 9.531232 10.002591 4.831215 6.633748 2.749620 0.000000 6.353521 6.332696 2.360269 2.768024 4.172707 5.111138 2.863312 5.108648 4.055818 2.177832 5.162361 6.325113 1.092775 3.432791 2.172441 3.915110 3.440541 7.493856 4.504283 5.256095 7.340217 0.000000 6.255756 4.528366 4.723520 2.730502 4.941952 4.903414 4.017894 3.972463 2.723554 2.182440 6.350905 6.966088 3.436163 1.096106 3.910906 2.170161 3.437332 5.982658 2.266750 7.000822 8.018328 4.343097 0.000000 8.722898 8.197226 4.605749 4.720005 6.566594 7.401920 5.183630 7.136093 5.855780 3.451566 7.606320 8.776695 2.171610 3.911145 1.096034 3.435535 2.179310 9.508843 5.923409 7.652956 9.805655 2.494171 5.006913 0.000000 8.650556 6.895119 6.163816 4.698341 7.080735 7.258799 5.901739 6.369776 5.023651 3.456187 8.458946 9.249081 3.918256 2.173247 3.436407 1.095967 2.180769 8.365599 4.461417 8.943335 10.322771 5.010994 2.491323 4.346178 0.000000 4.696793 6.138193 0.988964 3.264585 2.516286 3.926260 1.985184 4.743441 4.421644 3.896471 2.719660 4.085924 3.853674 5.141790 5.058281 6.097623 6.070803 6.901783 5.389395 2.411036 4.945726 3.238525 5.569991 5.429110 7.075311 0.000000 9.679936 8.439015 6.133583 5.447323 7.731199 8.269677 6.356957 7.644822 6.237160 3.954206 8.980313 10.009524 3.446870 3.443445 2.183579 2.183239 1.095853 9.884222 5.923309 9.223948 11.087364 4.345583 4.342638 2.515899 2.517730 7.034834 0.000000 2.561585 2.137252 6.680908 5.271512 4.355317 2.971864 5.340288 2.817769 4.163307 6.617846 4.788762 3.907900 7.795634 6.968945 9.045961 8.345347 9.297753 1.103778 4.571969 5.853146 4.294969 7.857002 6.330501 9.948823 8.790022 6.825397 10.350918 0.000000 3.998622 2.049075 7.604359 5.772139 5.465195 4.051989 6.198433 3.335189 4.430765 6.927379 6.152894 5.401931 8.126510 7.088015 9.255482 8.360193 9.368115 1.100158 4.444039 7.239315 5.852738 8.304360 6.402113 10.181505 8.694884 7.932688 10.361167 1.808032 0.000000 2.734697 2.136113 6.605036 5.155790 4.340560 3.003289 5.265380 2.775507 4.048370 6.475320 4.833098 4.038155 7.484038 6.994201 8.740058 8.326121 9.122199 1.105045 4.415284 5.882417 4.472894 7.433676 6.540377 9.553705 8.872171 6.830804 10.167648 1.802219 1.807806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12O3</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="-3.602105"
                                 y3="-0.331803"
                                 z3="-0.067229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.179007"
                                 y3="2.472755"
                                 z3="0.145722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.687793"
                                 y3="-2.443915"
                                 z3="-0.182764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6179"
                                 y3="-0.003064"
                                 z3="0.001595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.476587"
                                 y3="-1.267419"
                                 z3="-0.093425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.210626"
                                 y3="-0.049713"
                                 z3="-0.027926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.058937"
                                 y3="-1.249332"
                                 z3="-0.088063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.579018"
                                 y3="1.210185"
                                 z3="0.071553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.167304"
                                 y3="1.185847"
                                 z3="0.087167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.106886"
                                 y3="0.115465"
                                 z3="0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.464496"
                                 y3="-2.336234"
                                 z3="-0.174388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.705322"
                                 y3="-1.739773"
                                 z3="-0.156145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.938621"
                                 y3="-0.833062"
                                 z3="0.65822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.731642"
                                 y3="1.218549"
                                 z3="-0.646621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.340908"
                                 y3="-0.674947"
                                 z3="0.676221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.133765"
                                 y3="1.375234"
                                 z3="-0.630495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.947764"
                                 y3="0.429279"
                                 z3="0.034375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.637431"
                                 y3="2.553187"
                                 z3="0.334831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.33648"
                                 y3="2.150103"
                                 z3="0.199811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.289709"
                                 y3="-3.41042"
                                 z3="-0.22627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.72041"
                                 y3="-2.125544"
                                 z3="-0.191728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.482446"
                                 y3="-1.693455"
                                 z3="1.153986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.115647"
                                 y3="1.944608"
                                 z3="-1.189611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.960745"
                                 y3="-1.415475"
                                 z3="1.194593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.590187"
                                 y3="2.229559"
                                 z3="-1.143284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.101504"
                                 y3="-3.195139"
                                 z3="-0.447297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.037056"
                                 y3="0.548251"
                                 z3="0.047823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.177456"
                                 y3="2.121852"
                                 z3="-0.525777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.848382"
                                 y3="3.629894"
                                 z3="0.415763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.94815"
                                 y3="2.034253"
                                 z3="1.259647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8378442 0.2552667 0.2005780</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= 8778 NPrTT= 45564 LenC2= 7840 LenP2D= 25944.</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= 204 RedAO= T EigKep= 2.13D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30.</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">-803.174046212772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.220400823153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046354610381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.343168642364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122767819211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.886301371815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456867270548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.350088262307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.463786890491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.400178039730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050089777424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.400931781769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000753742039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.400994339438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062557669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401002038947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007699509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401004743281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002704334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401035626010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030882729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401035966201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401035847385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401036047128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401036050951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401036051080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401036051167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.401036051180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-803.401036051</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.995336042893e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.297809437530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.482970141626e+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=223078207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146242 IEndB=      146242 NGot=   939524096 MDV=   720753350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753350 LenY=   720711293</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523588 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=222940972.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 6.82D+02 1.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.96D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 9.63D-01 9.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 4.26D-04 1.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 9.10D-08 3.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 8.06D-12 2.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.67D-15 4.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 448 with 93 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 180.02 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">276.511 9.490 179.612 3.032 -10.281 83.937</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.830 4.209 382.306 8.493 -33.414 139.848</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">PT1904S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T05:09:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.83712 -18.79636 -18.79150 -9.97153 -9.97057 -9.97032 -9.97021 -9.94444 -9.92870 -9.92748 -9.91885 -9.91111 -9.90436 -9.89850 -9.89815 -9.89698 -9.89693 -9.89322 -1.02326 -0.97316 -0.96522 -0.79055 -0.76725 -0.73776 -0.70620 -0.68039 -0.66511 -0.65582 -0.62768 -0.58135 -0.57013 -0.54292 -0.53376 -0.52043 -0.51133 -0.47110 -0.46135 -0.45338 -0.43230 -0.41838 -0.41389 -0.40185 -0.39547 -0.39092 -0.37798 -0.37602 -0.36759 -0.36060 -0.35010 -0.34301 -0.34139 -0.32373 -0.31429 -0.31118 -0.29412 -0.28600 -0.28134 -0.26406 -0.25164 -0.23096 -0.21659 -0.19983 -0.17155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.05635 -0.04992 -0.02779 0.00123 0.00688 0.02029 0.02746 0.06653 0.08805 0.09985 0.10299 0.11285 0.11412 0.12177 0.12806 0.13832 0.14727 0.15111 0.15825 0.16601 0.17567 0.17921 0.18412 0.20066 0.21503 0.21697 0.22093 0.22465 0.23034 0.23413 0.24734 0.25957 0.26107 0.26307 0.27576 0.28067 0.28645 0.29617 0.30169 0.31123 0.31624 0.32048 0.32546 0.33608 0.33809 0.35185 0.35960 0.36240 0.37273 0.37836 0.38019 0.38929 0.39379 0.40100 0.40389 0.40718 0.41225 0.41903 0.42755 0.42813 0.43525 0.44034 0.46140 0.47239 0.48075 0.48574 0.49805 0.50867 0.53025 0.54244 0.56203 0.57187 0.58076 0.59856 0.62702 0.63180 0.63843 0.64861 0.65234 0.66983 0.67574 0.69129 0.72878 0.73331 0.74967 0.76383 0.79313 0.80329 0.82550 0.83573 0.86640 0.87178 0.88656 0.91010 0.93766 0.94295 0.95125 0.97204 0.99452 0.99693 1.03003 1.04406 1.05655 1.06639 1.08513 1.08659 1.11067 1.11915 1.13166 1.15078 1.15995 1.18516 1.19127 1.23964 1.26692 1.28745 1.33382 1.35206 1.41015 1.50168 1.70816 1.77202 1.80128 22.24623 22.42972 22.45312 22.51783 22.55127 22.56538 22.56878 22.62342 22.64953 22.67027 22.68892 22.71993 22.72683 22.78408 22.80673 41.51179 41.52330 41.56357</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">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="30">-0.244454 -0.265273 -0.424045 0.335216 0.168780 0.032050 -0.062949 0.220443 -0.548106 0.320911 -0.377143 -0.169454 -0.362082 -0.399961 -0.240712 -0.239354 -0.244751 -0.512949 0.272263 0.245259 0.264927 0.262287 0.241922 0.222138 0.222664 0.360543 0.226313 0.235001 0.234110 0.226406</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">-0.244454 -0.265273 -0.063502 0.335216 0.168780 0.032050 -0.062949 0.220443 -0.275844 0.320911 -0.131884 0.095473 -0.099795 -0.158039 -0.018574 -0.016689 -0.018437 0.182569</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">-1.10852067e+00 -7.80317898e-01 -5.12182500e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76511064e+02 9.48956849e+00 1.79611986e+02 3.03209408e+00 -1.02813495e+01 8.39367409e+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">-4.2231 -0.0009 -0.0008 -0.0006 4.6828 7.6184 26.1056 53.9780 56.9665</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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="84">26.0839 53.9727 56.9558 92.2893 129.5617 177.3387 195.8712 200.7554 209.8403 254.3320 261.0715 275.2785 293.8495 317.8560 338.7891 405.7876 422.0543 465.7806 503.4187 540.4971 543.0494 596.8063 609.3064 617.0883 651.0615 671.5454 682.1360 702.2356 719.9029 756.7995 776.7989 802.6614 845.3622 849.0924 851.7070 872.0666 922.8003 950.9409 968.2161 974.5749 989.1401 992.9021 1007.9729 1028.7878 1061.4773 1085.8444 1111.1385 1118.4312 1138.5845 1164.0525 1168.5787 1172.6689 1198.0395 1234.4126 1256.4447 1302.1213 1316.8887 1343.1819 1368.4586 1384.3890 1414.6818 1437.1620 1441.8442 1463.0602 1466.3264 1468.3546 1494.4240 1537.0725 1582.9961 1611.3298 1613.3108 1617.7540 2985.8275 3084.8433 3120.7028 3127.9489 3129.4126 3142.6624 3158.8262 3167.4276 3180.1158 3206.1871 3264.3750 3581.9671</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.8929 4.5755 5.0423 4.8324 3.6989 2.2653 4.3774 2.9522 1.9278 2.2761 3.8247 2.4706 4.2504 4.1993 5.6199 2.8524 6.1494 6.5426 4.0066 5.1904 6.0023 3.6842 7.2337 6.5607 5.7562 4.9151 7.3967 1.6818 1.8238 2.2235 2.1064 5.6900 1.3815 1.2510 6.8071 1.4836 1.4543 6.8908 4.0417 1.4478 3.9020 1.4951 4.0021 2.4574 2.4533 1.6292 1.2761 2.0166 1.6618 2.4389 1.7306 1.0548 1.1393 1.8049 1.6985 2.1740 1.5616 3.7239 4.0354 7.7539 5.2491 2.7383 1.2833 1.0567 1.2346 2.0594 2.9008 5.1722 5.8766 8.4910 6.0870 8.1859 1.0307 1.1042 1.0844 1.1031 1.0883 1.0941 1.0992 1.0906 1.0957 1.0933 1.1055 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0012 0.0079 0.0096 0.0242 0.0366 0.0420 0.0989 0.0701 0.0500 0.0867 0.1536 0.1103 0.2162 0.2500 0.3800 0.2767 0.6454 0.8363 0.5982 0.8934 1.0429 0.7731 1.5823 1.4720 1.4376 1.3060 2.0278 0.4886 0.5569 0.7503 0.7489 2.1599 0.5817 0.5314 2.9093 0.6648 0.7297 3.6714 2.2323 0.8102 2.2493 0.8684 2.3957 1.5324 1.6286 1.1318 0.9282 1.4862 1.2693 1.9471 1.3924 0.8546 0.9634 1.6204 1.5798 2.1718 1.5956 3.9584 4.4524 8.7556 6.1894 3.3323 1.5718 1.3327 1.5640 2.6160 3.8169 7.1997 8.6763 12.9890 9.3345 12.6223 5.4137 6.1908 6.2225 6.3590 6.2797 6.3664 6.4621 6.4465 6.5290 6.6216 6.9407 8.0585</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">7.6076 1.5147 0.1454 0.5383 0.7081 0.9385 0.3878 4.8825 1.8478 42.4882 20.3141 52.2669 3.2565 10.1448 12.1351 0.1358 4.5933 5.2244 4.9921 3.2756 5.8734 0.6028 5.3610 1.1307 11.5644 13.1685 21.7639 62.7719 35.0401 63.4030 32.5047 0.6145 3.2575 0.6618 9.2304 22.0183 1.2304 15.8680 35.7555 0.8339 0.0472 0.3052 47.9906 35.2653 118.3705 4.1313 0.5940 3.3191 32.2944 104.0126 55.3544 0.6946 0.8112 43.5048 45.1201 6.7835 25.8412 112.7395 3.2403 14.3016 22.5426 17.1755 14.7927 16.6206 105.5761 51.8025 21.5583 12.4951 11.9938 68.2403 3.6772 2.3376 62.4102 38.7656 3.3757 26.0223 6.2744 36.9092 36.8632 1.7390 6.2959 2.6513 0.4002 24.9746</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">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>
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                        id="a22"
                        x3="2.438863"
                        y3="1.351129"
                        z3="-1.687453"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.182393"
                        y3="-1.363066"
                        z3="1.693355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.928469"
                        y3="1.276634"
                        z3="-1.556295"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.66904"
                        y3="-1.446275"
                        z3="1.821237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.123261"
                        y3="3.087946"
                        z3="-0.735071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.066165"
                        y3="-0.12294"
                        z3="0.197725"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.03742"
                        y3="-2.252898"
                        z3="0.920462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.556241"
                        y3="-3.950986"
                        z3="0.528107"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.713814"
                        y3="-2.722811"
                        z3="-0.789057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12O3/c1-17-13-9-12(10-5-3-2-4-6-10)14(16)11-7-8-18-15(11)13/h2-9,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,5,4,8,7,6,3,2,1/E:(3,4)(5,6)/CRV: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/rA:30OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s4s5;s2s6;s4s8;s4;s5;s1s11;s10;s10;s13;s14;s15s16;s2;s9;s11;s12;s13;s14;s15;s16;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
