<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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="2.93794"
                        y3="1.98215"
                        z3="-0.81745"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.15501"
                        y3="0.85889"
                        z3="0.17239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.01933"
                        y3="-0.84068"
                        z3="0.52905"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.99441"
                        y3="0.7506"
                        z3="-0.24966"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.23421"
                        y3="-0.46438"
                        z3="-0.10749"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4899"
                        y3="0.66836"
                        z3="-0.41945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17573"
                        y3="-0.38277"
                        z3="0.03207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36135"
                        y3="1.97286"
                        z3="-0.24509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.78778"
                        y3="0.92506"
                        z3="0.02836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.83928"
                        y3="-1.76081"
                        z3="-0.09684"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.20929"
                        y3="0.29645"
                        z3="0.89533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.04755"
                        y3="2.0785"
                        z3="-0.1037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.95113"
                        y3="-1.57202"
                        z3="0.16952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0723"
                        y3="-2.89325"
                        z3="0.03612"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.34106"
                        y3="-2.80292"
                        z3="0.17062"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.89474"
                        y3="2.10503"
                        z3="0.17077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.76875"
                        y3="-0.05773"
                        z3="-1.2237"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.94619"
                        y3="2.89214"
                        z3="-0.35943"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9255"
                        y3="-1.84267"
                        z3="-0.19232"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8623"
                        y3="1.11532"
                        z3="1.24433"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.51119"
                        y3="0.00623"
                        z3="1.6988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49916"
                        y3="3.06363"
                        z3="-0.10802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0339"
                        y3="-1.47274"
                        z3="0.27215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5369"
                        y3="-3.87909"
                        z3="0.04054"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.92246"
                        y3="-3.71638"
                        z3="0.27294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.83412"
                        y3="1.92287"
                        z3="-1.20432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.45593"
                        y3="-1.2129"
                        z3="1.31831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.92717"
                        y3="1.75219"
                        z3="0.29056"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.76395"
                        y3="2.62228"
                        z3="-0.78428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.59034"
                        y3="2.72727"
                        z3="1.01729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C13H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/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-6973.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=000230786.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">000230786</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 1 1 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 1.0078250 1.0078250 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 1 1 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">6 26 9 16 11 27 5 6 8 7 10 11 17 9 13 12 18 12 14 19 20 21 22 15 23 15 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.444 0.9779 1.3764 1.4492 1.4434 0.9758 1.4402 1.5073 1.3765 1.4192 1.4307 1.5442 1.1188 1.444 1.4263 1.4199 1.0955 1.3769 1.3742 1.0935 1.104 1.1032 1.0837 1.3738 1.0921 1.4226 1.0898 1.0876 1.0976 1.094 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 5 5 6 4 4 7 1 1 1 4 4 11 5 5 9 4 4 12 2 2 7 5 5 14 3 3 3 6 6 20 8 8 9 7 7 15 10 10 15 13 13 14 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">26 16 27 6 8 8 7 10 10 4 11 17 11 17 17 9 13 13 12 18 18 7 12 12 14 19 19 6 20 21 20 21 21 9 22 22 15 23 23 15 24 24 14 25 25 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.7691 117.7492 110.2658 119.2603 120.3973 120.3388 119.0514 122.8143 118.1341 106.8127 108.0141 108.3602 112.2991 111.3251 109.8538 118.2249 120.1072 121.6678 121.5162 119.9498 118.5326 112.1624 125.7568 122.0806 120.7578 119.1632 120.0785 103.5991 109.4286 109.4321 111.4741 112.8704 109.8272 118.7289 118.7328 122.5378 120.3789 118.1787 121.4424 120.7522 120.524 118.7239 119.8684 121.0112 119.1204 101.7474 110.2754 110.2585 111.0831 111.1104 111.9246</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="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">26 26 26 16 16 9 9 9 27 27 27 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 1 1 1 4 4 4 17 17 17 5 5 13 13 5 5 9 9 4 4 18 18 2 2 7 7 5 5 19 19 7 7 23 23 10 10 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 6 6 9 9 16 16 16 11 11 11 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 11 17 7 12 28 29 30 6 20 21 7 10 7 10 1 11 17 1 11 17 12 18 12 18 9 13 9 13 14 19 14 19 3 20 21 3 20 21 3 20 21 2 12 2 12 15 23 15 23 9 22 9 22 8 22 8 22 15 24 15 24 14 25 14 25 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-162.5228 76.4745 -42.486 -179.3702 0.7784 179.5888 61.6512 -62.4494 -174.4975 66.5093 -53.8768 -179.0676 1.0972 0.2366 -179.5986 168.0826 -73.6822 49.9704 -11.222 107.0132 -129.3342 -0.0932 -179.6558 179.2035 -0.3591 -0.1497 179.7736 179.6932 -0.3835 -179.7407 0.4907 0.4227 -179.3459 -115.6414 1.9342 126.0951 126.8357 -115.5887 8.5722 2.3656 119.9411 -115.898 -179.9391 -0.0814 0.1389 179.9966 0.1289 -179.838 -179.9505 0.0826 -0.1377 -179.8861 179.4309 -0.3175 -179.9368 -0.1986 0.2256 179.9639 -0.2035 179.8028 179.563 -0.4307 0.1004 -179.8876 -179.9338 0.0783 -0.0639 179.9244 179.93 -0.0818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">162</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= 7750 NPrTT= 39718 LenC2= 7133 LenP2D= 24013.</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= 188 RedAO= T EigKep= 2.49D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 11 out of a maximum of 162</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">0.00292 0.00419 0.00811 0.01041 0.01221 0.01464 0.01663 0.01692 0.01846 0.01934 0.01959 0.01967 0.01991 0.02041 0.02083 0.02109 0.02119 0.02168 0.02237 0.02259 0.02710 0.05432 0.05791 0.06028 0.06309 0.07871 0.09959 0.10589 0.10824 0.13447 0.15309 0.15899 0.15982 0.15997 0.16000 0.16000 0.16003 0.16008 0.16017 0.16128 0.17163 0.19559 0.20405 0.21976 0.22170 0.22496 0.23103 0.24215 0.24628 0.24952 0.26300 0.26794 0.28126 0.30184 0.31758 0.33191 0.33435 0.33559 0.33956 0.34226 0.34363 0.34431 0.34490 0.34581 0.34825 0.35080 0.35568 0.37149 0.38486 0.38861 0.39270 0.39340 0.40112 0.41412 0.41691 0.42396 0.43367 0.47398 0.48059 0.48494 0.49384 0.50077 0.52224 0.52693</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33139393D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00077817 0.00000309 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000265 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.77337 1.87961 2.65277 2.76606 2.79678 1.86769 2.73262 2.87552 2.63802 2.73928 2.71690 2.91646 2.10002 2.72897 2.70468 2.69598 2.06611 2.64312 2.64074 2.06978 2.09520 2.09196 2.06659 2.64007 2.06624 2.69889 2.07086 2.07005 2.07849 2.09246 2.09260 1.84588 2.04952 1.92503 2.11385 2.08202 2.08708 2.08405 2.14660 2.05253 1.90524 1.88917 1.90366 1.95069 1.93088 1.88320 2.07670 2.09390 2.11258 2.12896 2.06053 2.09350 2.00572 2.17238 2.10508 2.11935 2.08795 2.07575 1.82684 1.93637 1.93949 1.90505 1.93881 1.91567 2.08940 2.07577 2.11801 2.10719 2.06394 2.11205 2.10142 2.09259 2.08916 2.09191 2.09883 2.09243 1.83623 1.94072 1.94144 1.91624 1.91631 1.91168 2.91877 0.79187 -1.25282 -3.13178 0.00486 3.14148 1.06800 -1.06777 3.00582 0.95328 -1.18317 3.09916 -0.04553 -0.01909 3.11940 2.84062 -1.35326 0.74570 -0.32438 1.76492 -2.41930 0.01018 -3.10993 -3.10843 0.05464 0.01338 -3.13386 -3.12528 0.01066 3.13803 -0.02089 -0.00661 3.11765 -0.98994 1.08390 -3.08459 -3.08867 -1.01483 1.09987 1.06787 -3.14147 -1.02678 3.13832 0.00147 0.00244 -3.13441 -0.00479 3.14026 3.13103 -0.00709 0.00480 -3.13389 3.12452 -0.01418 3.13619 -0.00838 -0.01062 3.12800 -0.00344 3.13359 -3.12783 0.00921 -0.00545 -3.14064 3.13258 -0.00261 0.00964 -3.13833 -3.12740 0.00781</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00000 0.00011 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00022 0.00009 -0.00017 0.00011 -0.00019 0.00004 0.00001 0.00008 -0.00006 -0.00016 0.00005 -0.00003 0.00001 0.00008 0.00007 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00004 -0.00008 -0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00014 0.00015 -0.00024 -0.00012 0.00008 0.00009 0.00002 -0.00011 0.00001 0.00010 -0.00010 0.00005 0.00008 -0.00013 -0.00007 -0.00002 0.00008 0.00009 0.00010 0.00009 -0.00013 -0.00015 -0.00001 0.00005 -0.00010 0.00006 -0.00005 -0.00003 0.00008 0.00003 0.00010 -0.00013 0.00001 0.00012 -0.00013 -0.00004 -0.00007 -0.00006 0.00009 0.00006 0.00002 -0.00055 -0.00035 -0.00061 0.00024 0.00026 -0.00033 -0.00038 -0.00031 -0.00187 -0.00182 -0.00194 0.00005 0.00011 0.00008 0.00014 0.00041 0.00044 0.00030 0.00038 0.00041 0.00027 -0.00004 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 -0.00011 -0.00009 0.00002 0.00004 0.00008 0.00010 0.00027 0.00037 0.00018 0.00032 0.00042 0.00023 0.00057 0.00067 0.00048 0.00000 -0.00002 -0.00002 -0.00005 0.00004 -0.00003 0.00006 0.00000 -0.00004 -0.00022 -0.00005 -0.00024 0.00004 0.00023 0.00007 0.00025 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00003 0.00009 0.00010 -0.00003 -0.00004 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00016 -0.00009 -0.00003 0.00006 -0.00007 -0.00001 0.00001 0.00000 0.00005 0.00003 0.00001 0.00043 0.00007 -0.00004 0.00004 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00015 -0.00008 0.00021 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00015 -0.00017 0.00017 -0.00018 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00032 0.00003 -0.00042 -0.00004 0.00032 -0.00019 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00008 -0.00001 -0.00005 0.00007 -0.00010 -0.00001 -0.00003 0.00007 0.00004 0.00002 0.00181 0.00151 0.00150 0.00065 0.00057 -0.00055 -0.00057 -0.00057 -0.00501 -0.00516 -0.00465 -0.00010 -0.00048 -0.00027 -0.00064 0.00006 0.00036 0.00037 0.00022 0.00052 0.00053 0.00030 0.00007 0.00013 -0.00009 0.00004 -0.00007 0.00040 0.00029 0.00009 0.00005 -0.00028 -0.00032 -0.00136 -0.00117 -0.00123 -0.00157 -0.00138 -0.00144 -0.00147 -0.00128 -0.00134 0.00009 0.00016 0.00019 0.00027 -0.00012 0.00001 -0.00023 -0.00010 -0.00009 -0.00005 0.00013 0.00018 -0.00006 -0.00010 -0.00014 -0.00019 0.00010 0.00003 0.00014 0.00007 -0.00007 0.00000 -0.00021 -0.00013 0.00008 0.00001 0.00015 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00038 0.00001 -0.00020 0.00017 -0.00027 0.00003 0.00002 0.00008 -0.00001 -0.00013 0.00006 0.00040 0.00008 0.00004 0.00010 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00005 0.00000 0.00007 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00007 -0.00012 0.00013 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00030 -0.00002 -0.00007 -0.00030 0.00010 0.00012 0.00002 -0.00015 0.00002 0.00005 -0.00007 0.00007 0.00008 -0.00015 -0.00004 0.00004 0.00001 0.00042 0.00013 -0.00033 -0.00016 0.00018 -0.00020 0.00005 -0.00009 0.00003 -0.00004 -0.00002 0.00006 0.00002 0.00003 -0.00005 0.00000 0.00006 -0.00006 -0.00014 -0.00008 -0.00009 0.00016 0.00011 0.00004 0.00127 0.00116 0.00089 0.00088 0.00083 -0.00088 -0.00095 -0.00088 -0.00688 -0.00698 -0.00659 -0.00005 -0.00036 -0.00018 -0.00050 0.00047 0.00080 0.00067 0.00060 0.00094 0.00081 0.00026 0.00005 0.00012 -0.00008 -0.00001 -0.00009 0.00029 0.00020 0.00011 0.00009 -0.00020 -0.00022 -0.00110 -0.00080 -0.00105 -0.00126 -0.00096 -0.00121 -0.00091 -0.00061 -0.00086 0.00009 0.00014 0.00017 0.00022 -0.00008 -0.00002 -0.00017 -0.00010 -0.00013 -0.00027 0.00008 -0.00006 -0.00002 0.00012 -0.00008 0.00007 0.00008 0.00004 0.00010 0.00006 -0.00005 0.00004 -0.00012 -0.00003 0.00005 -0.00003 0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.77299 1.87962 2.65257 2.76623 2.79651 1.86773 2.73264 2.87560 2.63801 2.73915 2.71696 2.91686 2.10010 2.72901 2.70479 2.69599 2.06611 2.64316 2.64071 2.06978 2.09522 2.09193 2.06661 2.64002 2.06623 2.69896 2.07086 2.07005 2.07845 2.09244 2.09259 1.84596 2.04940 1.92516 2.11387 2.08197 2.08711 2.08405 2.14657 2.05256 1.90525 1.88947 1.90364 1.95063 1.93058 1.88330 2.07682 2.09392 2.11243 2.12898 2.06058 2.09343 2.00579 2.17246 2.10493 2.11931 2.08799 2.07576 1.82726 1.93650 1.93916 1.90489 1.93899 1.91547 2.08946 2.07568 2.11805 2.10716 2.06391 2.11211 2.10144 2.09263 2.08911 2.09191 2.09889 2.09237 1.83609 1.94064 1.94135 1.91640 1.91641 1.91172 2.92004 0.79303 -1.25192 -3.13090 0.00569 3.14060 1.06705 -1.06865 2.99894 0.94629 -1.18976 3.09911 -0.04590 -0.01927 3.11890 2.84109 -1.35246 0.74638 -0.32378 1.76586 -2.41849 0.01044 -3.10988 -3.10831 0.05456 0.01337 -3.13396 -3.12499 0.01087 3.13813 -0.02081 -0.00682 3.11743 -0.99104 1.08310 -3.08564 -3.08993 -1.01579 1.09866 1.06696 3.14111 -1.02763 3.13841 0.00161 0.00261 -3.13419 -0.00488 3.14025 3.13087 -0.00720 0.00467 -3.13416 3.12460 -0.01424 3.13617 -0.00825 -0.01069 3.12807 -0.00336 3.13363 -3.12773 0.00927 -0.00550 -3.14061 3.13246 -0.00264 0.00970 -3.13836 -3.12731 0.00782</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">0.000113 0.000017 0.005596 0.000778</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.869290e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">6 26 9 16 11 27 5 6 8 7 10 11 17 9 13 12 18 12 14 19 20 21 22 15 23 15 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4676 0.9946 1.4038 1.4637 1.48 0.9883 1.446 1.5217 1.396 1.4496 1.4377 1.5433 1.1113 1.4441 1.4313 1.4267 1.0933 1.3987 1.3974 1.0953 1.1087 1.107 1.0936 1.3971 1.0934 1.4282 1.0959 1.0954 1.0999 1.1073 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 9 11 5 5 6 4 4 7 1 1 1 4 4 11 5 5 9 4 4 12 2 2 7 5 5 14 3 3 3 6 6 20 8 8 9 7 7 15 10 10 15 13 13 14 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">26 16 27 6 8 8 7 10 10 4 11 17 11 17 17 9 13 13 12 18 18 7 12 12 14 19 19 6 20 21 20 21 21 9 22 22 15 23 23 15 24 24 14 25 25 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">105.7614 117.4291 110.2961 121.1149 119.2907 119.5811 119.4075 122.9911 117.6012 109.1623 108.2416 109.0716 111.7665 110.6312 107.8995 118.9859 119.9716 121.0417 121.9805 118.0596 119.9485 114.9192 124.468 120.6122 121.4299 119.6309 118.9318 104.6705 110.9457 111.1246 109.1515 111.0856 109.7598 119.7138 118.9327 121.3533 120.7333 118.2549 121.0115 120.4027 119.8967 119.7001 119.8574 120.2542 119.8874 105.2083 111.1951 111.2363 109.7924 109.7963 109.5314</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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">26 26 26 16 16 9 9 9 27 27 27 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 1 1 1 4 4 4 17 17 17 5 5 13 13 5 5 9 9 4 4 18 18 2 2 7 7 5 5 19 19 7 7 23 23 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 6 6 9 9 16 16 16 11 11 11 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 11 17 7 12 28 29 30 6 20 21 7 10 7 10 1 11 17 1 11 17 12 18 12 18 9 13 9 13 14 19 14 19 3 20 21 3 20 21 3 20 21 2 12 2 12 15 23 15 23 9 22 9 22 8 22 8 22 15 24 15 24 14 25 14 25 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">167.2333 45.3709 -71.7811 -179.438 0.2784 179.9935 61.1919 -61.1787 172.2208 54.6188 -67.7908 177.5689 -2.6087 -1.0937 178.7287 162.7556 -77.5363 42.7257 -18.5856 101.1224 -138.6155 0.5832 -178.186 -178.1001 3.1306 0.7664 -179.5571 -179.0655 0.611 179.7956 -1.1971 -0.3789 178.6283 -56.7194 62.1031 -176.734 -176.9677 -58.1452 63.0177 61.1844 180.007 -58.8301 179.8126 0.0842 0.1397 -179.5887 -0.2747 179.9238 179.395 -0.4065 0.2751 -179.5588 179.0216 -0.8122 179.6904 -0.4799 -0.6084 179.2213 -0.1973 179.5417 -179.2113 0.5277 -0.3124 -179.9456 179.4835 -0.1496 0.5526 -179.8129 -179.187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.937936"
                                 y3="1.982145"
                                 z3="-0.817451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.155011"
                                 y3="0.858893"
                                 z3="0.172391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.019325"
                                 y3="-0.840681"
                                 z3="0.529047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.994412"
                                 y3="0.750595"
                                 z3="-0.24966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.234208"
                                 y3="-0.464379"
                                 z3="-0.107486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.489896"
                                 y3="0.668359"
                                 z3="-0.419453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.175734"
                                 y3="-0.382772"
                                 z3="0.032071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.361352"
                                 y3="1.972857"
                                 z3="-0.245093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.78778"
                                 y3="0.925061"
                                 z3="0.028355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.839281"
                                 y3="-1.760805"
                                 z3="-0.096837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.209294"
                                 y3="0.296447"
                                 z3="0.89533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.047548"
                                 y3="2.078502"
                                 z3="-0.103695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.951131"
                                 y3="-1.57202"
                                 z3="0.169519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.072295"
                                 y3="-2.893252"
                                 z3="0.036119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.34106"
                                 y3="-2.802916"
                                 z3="0.170621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.894738"
                                 y3="2.105027"
                                 z3="0.170768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.768754"
                                 y3="-0.057728"
                                 z3="-1.223696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.946189"
                                 y3="2.89214"
                                 z3="-0.359426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.925498"
                                 y3="-1.84267"
                                 z3="-0.192315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.862303"
                                 y3="1.115323"
                                 z3="1.244325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.511185"
                                 y3="0.006234"
                                 z3="1.698799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.499156"
                                 y3="3.063629"
                                 z3="-0.108021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.033901"
                                 y3="-1.47274"
                                 z3="0.272152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.536898"
                                 y3="-3.879085"
                                 z3="0.040537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.92246"
                                 y3="-3.716381"
                                 z3="0.272937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.834121"
                                 y3="1.922871"
                                 z3="-1.204315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.45593"
                                 y3="-1.212903"
                                 z3="1.318308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.927167"
                                 y3="1.752193"
                                 z3="0.290561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.763953"
                                 y3="2.62228"
                                 z3="-0.784281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.590339"
                                 y3="2.727274"
                                 z3="1.017287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/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">0.7922743 0.3985135 0.2758974</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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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                        <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="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">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  H  1S|2S|18  H  1S|2S|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"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6487 0.8474 1.5141</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8524</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9892 4.3638 -1.7097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2818 -1.7310 -9.5508 -6.9892 4.3638 -1.7097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9539 -32.9138 -3.1227 -30.9691 23.8455 19.7180 16.7542 -5.6677 2.7916 -11.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2630.4251 -1573.5973 -208.5574 28.8997 79.6089 21.2114 47.2396 18.8234 53.7737 -690.1898 -473.3781 -339.7739 -44.0031 1.9515 11.9904</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 x3="3.030488"
                                 y3="1.75977"
                                 z3="-0.993565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.215427"
                                 y3="0.930319"
                                 z3="0.225696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.644925"
                                 y3="0.232019"
                                 z3="0.59225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.998503"
                                 y3="0.60149"
                                 z3="-0.311811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.178749"
                                 y3="-0.580422"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a6"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.251261"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-0.107521"
                                 y3="-3.033813"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.876858"
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                                 y3="-0.330408"
                                 z3="-1.146628">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.027833"
                                 y3="2.737626"
                                 z3="-0.4387">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.787568"
                                 y3="-2.062697"
                                 z3="-0.358904">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a20"
                                 x3="2.939788"
                                 y3="1.044048"
                                 z3="1.605154">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="2.880666"
                                 y3="-0.744811"
                                 z3="1.320254">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="-1.436855"
                                 y3="3.02666"
                                 z3="-0.122932">
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                           </atom>
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                                 id="a23"
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                           </atom>
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                                 id="a25"
                                 x3="-2.149539"
                                 y3="-3.760342"
                                 z3="0.273524">
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                                 x3="4.016701"
                                 y3="1.719239"
                                 z3="-0.870829">
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                                 x3="5.172385"
                                 y3="0.190556"
                                 z3="1.427046">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a28"
                                 x3="-4.925914"
                                 y3="2.045287"
                                 z3="0.393093">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.707548"
                                 y3="2.773839"
                                 z3="-0.72289">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.46896"
                                 y3="2.871965"
                                 z3="1.067537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.417635 0.000000 2.730428 7.899817 0.000000 2.436261 4.260780 3.774947 0.000000 3.781353 3.735494 4.601880 1.446041 0.000000 1.467602 5.781843 2.393567 1.521659 2.584685 0.000000 4.918452 2.400907 5.960928 2.500149 1.449565 3.904725 0.000000 2.730365 3.762232 4.638130 1.395979 2.452549 2.522191 2.841232 0.000000 5.039712 1.403784 6.525745 2.859456 2.493094 4.380167 1.444108 2.443313 0.000000 4.415460 4.869762 4.546825 2.534197 1.437723 3.017313 2.469707 3.788283 3.790059 0.000000 2.440020 6.485832 1.479990 2.537518 3.300537 1.543324 4.581875 3.456170 5.136619 3.457390 0.000000 4.145649 2.479781 5.976994 2.468541 2.859523 3.852606 2.469586 1.426652 1.398678 4.296100 4.688013 0.000000 6.220598 2.774019 6.974266 3.809353 2.494524 5.078748 1.431256 4.272469 2.503112 2.830935 5.623003 3.779222 0.000000 5.807433 5.044445 5.801451 3.809222 2.472881 4.414476 2.839530 4.924910 4.283541 1.397418 4.738749 5.133163 2.445030 0.000000 6.592284 4.170991 6.912459 4.315531 2.869904 5.285807 2.458454 5.124881 3.780988 2.452045 5.691252 4.927937 1.397063 1.428190 0.000000 7.012501 1.463734 8.743071 5.154829 4.942643 6.637843 3.744769 4.299509 2.450753 6.195841 7.365221 2.873351 4.237359 6.481595 5.634127 0.000000 2.110593 6.279155 2.610531 2.177622 2.792974 1.111281 4.200190 3.349977 4.910108 2.771400 2.161259 4.579103 5.189384 4.106783 5.158696 7.252858 0.000000 2.296673 4.659724 4.519323 2.140102 3.436038 2.686193 3.934410 1.093340 3.432295 4.668569 3.576233 2.188176 5.365610 5.895247 6.191084 4.954661 3.603747 0.000000 4.069263 5.859170 3.786146 2.778981 2.196312 2.661601 3.468264 4.162963 4.682199 1.095278 2.969929 4.955666 3.925894 2.152507 3.438068 7.125514 2.146602 4.860727 0.000000 2.697003 6.308923 2.143095 2.763911 3.659081 2.175746 4.717150 3.280006 5.016215 4.116503 1.108733 4.423064 5.841549 5.351295 6.108454 7.034771 3.080049 3.271257 3.851883 0.000000 3.413082 6.416110 2.144013 2.831731 3.086688 2.199235 4.341195 3.946657 5.142089 2.890929 1.107018 4.988144 5.153267 4.003912 5.021536 7.449385 2.503438 4.319060 2.398178 1.812368 0.000000 4.724422 2.771191 6.731236 3.442105 3.952572 4.699409 3.470530 2.177350 2.178067 5.389409 5.508709 1.093593 4.677266 6.205047 5.910442 2.567108 5.486958 2.501586 6.029439 5.106078 5.911663 0.000000 7.088299 2.388689 7.977716 4.671866 3.473953 6.035569 2.173867 4.889391 2.707468 3.924209 6.589632 4.100670 1.093405 3.445314 2.172866 3.769978 6.211017 5.966448 5.019214 6.704100 6.151246 4.818260 0.000000 6.463152 6.110472 6.111061 4.694843 3.463017 5.048403 3.935332 5.902749 5.379309 2.163390 5.236161 6.204128 3.433898 1.095854 2.188949 7.556879 4.573178 6.822483 2.473525 5.959251 4.397802 7.282835 4.348845 0.000000 7.675274 4.810480 7.887032 5.410949 3.965279 6.353577 3.452768 6.194084 4.667140 3.439913 6.700106 5.902126 2.166530 2.190620 1.095421 6.244584 6.171694 7.268187 4.333910 7.124371 5.957519 6.835824 2.512329 2.516998 0.000000 0.994647 7.357203 2.178781 3.266708 4.529816 1.983988 5.761764 3.671891 5.969828 4.955773 2.454730 5.095129 7.013560 6.346932 7.263098 7.967654 2.409252 3.187033 4.419744 2.783184 3.487543 5.657735 7.926864 6.884816 8.328137 0.000000 3.592981 8.505638 0.988341 4.540240 5.297102 3.275857 6.604631 5.346927 7.166541 5.189847 2.044982 6.634067 7.565410 6.359195 7.465350 9.334960 3.551723 5.210172 4.441143 2.396802 2.477557 7.357171 8.552701 6.606623 8.399451 2.992107 0.000000 8.081378 2.048644 9.743129 6.138416 5.767257 7.642399 4.449053 5.366429 3.328460 6.916683 8.338996 3.945553 4.631559 7.014674 5.994268 1.099888 8.210271 6.051306 7.906445 8.021274 8.341880 3.660998 3.927008 8.052139 6.436450 9.037376 10.319143 0.000000 6.819291 2.130859 8.829170 5.199519 5.164084 6.626315 4.110249 4.223161 2.771695 6.466135 7.535384 2.861348 4.753732 6.866530 6.124680 1.107285 7.205202 4.744039 7.329452 7.252520 7.743378 2.362184 4.392764 7.943910 6.790859 7.797313 9.494671 1.805719 0.000000 6.908541 2.131423 8.545779 5.197680 5.170992 6.611045 4.116549 4.218469 2.772261 6.481207 7.172922 2.858133 4.764872 6.885789 6.140891 1.107356 7.363259 4.744253 7.349606 6.685983 7.311818 2.360211 4.402425 7.968196 6.808732 7.818002 9.054946 1.805820 1.808917 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7791089 0.3639374 0.2603533</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= 184 184 184 184 184 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="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= 7750 NPrTT= 39718 LenC2= 7089 LenP2D= 23746.</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= 188 RedAO= T EigKep= 2.70D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 183 183 183 183 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">-728.232698632287</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.299248599655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066549967368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.462068651961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162820052306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.477080594667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015011942706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.483523962103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006443367436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485919419505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002395457402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485944397671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024978166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485955746062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011348391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962288604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006542542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962594909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962575866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962726754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962736153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962736394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962736469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.485962736468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-728.485962736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.256999138042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.855472380388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324398889341e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.55229298e-01 3.33377021e-01 5.95682514e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237963 0.020779288 -0.008145815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011537077 -0.002660122 0.001108476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012318949 -0.016484276 -0.010150967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881844 -0.011639019 -0.003625587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010048904 0.002251861 -0.000404165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534585 0.005673722 0.001714959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007112515 0.005915594 0.000608429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430214 0.015211385 0.000246724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521906 -0.019617199 0.001547314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014389249 0.011466840 -0.002466637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002541081 -0.007136293 0.001369312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005490882 0.006584134 -0.000518373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012659734 0.014691539 0.000489949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006090451 -0.015712520 0.001496742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005684356 -0.014129210 0.000150074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007355660 -0.011520692 0.001335930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826686 -0.001972261 0.009588809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983417 -0.003614561 -0.000905304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001420299 -0.001070740 0.000102083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355610 0.006937346 -0.000491957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004507504 0.003075901 0.001549823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004216982 0.005423896 0.000172672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577921 -0.000097228 0.000032471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002834064 -0.003440192 -0.000183044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003747435 -0.003983081 0.000592014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008793926 -0.000538146 -0.003053520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845057 -0.006347898 0.008508890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004414628 0.007195973 0.000057655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504065 0.007012217 -0.005417631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411900 0.007743738 0.004690675</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020779288</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007104881</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503147690585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157577949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009887364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157411874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157665174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157665788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157669185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157669387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157669397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503157669399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-728.503157669</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.249375018229e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.818870567293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.306345995693e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.249375018229D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2193.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T15:54:45.000+01:00</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">
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                        <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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.481738 -0.266068 -0.461085 0.259246 0.210221 -0.197218 0.165338 -0.395767 0.177404 -0.415276 -0.388395 -0.407403 -0.384168 -0.276153 -0.240918 -0.533396 0.242065 0.286184 0.289676 0.228136 0.226654 0.244786 0.274406 0.226974 0.231003 0.351648 0.344992 0.241000 0.224603 0.223249</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">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  H  1S|2S|18  H  1S|2S|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="188">1.13234 0.85946 0.94263 0.92780 1.04255 1.09357 1.30304 0.27843 0.38722 0.51537 1.13231 0.85938 0.94319 0.89956 1.02587 1.10226 1.30527 0.23919 0.28619 0.47624 1.13234 0.85955 0.94076 0.91654 0.97245 1.35486 1.11202 0.25485 0.54054 0.39553 1.17431 0.81387 0.74784 0.41989 0.88492 0.92017 0.80228 -0.16273 -0.07825 0.21574 1.17435 0.81374 0.74956 0.50071 0.90566 0.92023 0.77826 -0.25394 -0.05324 0.20759 1.17440 0.81401 0.73772 0.61949 0.89073 0.79404 0.87596 0.09202 0.06671 0.10785 1.17430 0.81378 0.74949 0.47171 0.91306 0.90841 0.79951 -0.17595 -0.06628 0.21857 1.17437 0.81397 0.74948 0.58311 0.91692 0.95004 0.74806 0.08453 0.15781 0.23256 1.17444 0.81381 0.77216 0.35600 0.75722 0.96466 0.81086 -0.00685 -0.00044 0.20173 1.17436 0.81399 0.74982 0.55406 0.93528 0.91372 0.77028 0.19686 0.04944 0.25978 1.17445 0.81416 0.74639 0.62518 0.69187 0.96850 0.91416 0.03751 0.27146 0.14104 1.17429 0.81410 0.74234 0.53881 0.91350 0.92410 0.80812 0.06023 0.12520 0.29129 1.17437 0.81399 0.75289 0.55544 0.94993 0.91416 0.74916 0.19031 0.05276 0.23647 1.17441 0.81410 0.75385 0.53438 0.91204 0.93823 0.75484 -0.00174 0.14265 0.24343 1.17440 0.81415 0.75285 0.53371 0.91187 0.93519 0.76137 0.02440 0.08447 0.24670 1.17435 0.81431 0.74852 0.68578 0.91345 0.75432 0.96671 0.19641 0.08931 0.18918 0.51499 0.26223 0.51035 0.20400 0.51819 0.24853 0.51216 0.26212 0.51510 0.26186 0.51580 0.24472 0.51309 0.21337 0.51654 0.25843 0.51627 0.25552 0.47649 0.15879 0.48619 0.15621 0.51314 0.24400 0.51137 0.26461 0.51155 0.26668</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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.482420 -0.269457 -0.479437 0.261950 0.257087 -0.172940 0.193393 -0.410857 0.156424 -0.417592 -0.384728 -0.391989 -0.389500 -0.266193 -0.239115 -0.532323 0.222779 0.285648 0.233280 0.225715 0.223039 0.239476 0.273548 0.225035 0.228214 0.364715 0.357602 0.242859 0.224017 0.221770</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">-1.22039129e-02 1.76884857e-01 1.06435227e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0310 0.4496 2.7053</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7426</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7426 -83.9928 -96.4271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9348 9.2575 2.6131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9783 1.7280 -10.7063 -8.9348 9.2575 2.6131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.2108 -28.0479 8.6190 -38.1223 23.2262 47.7844 12.3481 -4.9271 5.0942 6.3208</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2860.6403 -1559.0883 -234.3905 -41.7992 214.5212 -44.5180 35.8919 55.6358 44.0025 -738.7670 -521.4720 -356.5590 22.9187 1.4438 -10.0251</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">-728.5031577</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.13E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.628E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.675115,1.2847547,-7.9598698,-6.6427823,6.8827387,1.942783</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C13H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0122039 0.1768849 1.0643523</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="3.030488"
                        y3="1.75976992"
                        z3="-0.99356545">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038596 -0.000008445 0.000029204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036486 -0.000005008 0.000025616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000030052 -0.000100225 0.000044076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020684 -0.000029540 -0.000008670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000056419 0.000004428 0.000019230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000073358 0.000072384 -0.000026542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000062784 0.000017955 -0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034887 0.000038254 -0.000025564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000044363 -0.000031778 -0.000011580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006235 0.000031611 -0.000021777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013744 0.000022865 0.000026820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005511 0.000012220 0.000018635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009990 0.000008870 0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014048 -0.000029673 -0.000003580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014323 -0.000017994 -0.000012004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002724 -0.000003225 -0.000006134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007670 0.000001295 -0.000022191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003887 -0.000010612 0.000011931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000753 -0.000008841 -0.000019741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000719 -0.000023125 0.000022728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000032885 0.000016072 0.000001908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012388 -0.000005870 0.000001771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000883 -0.000009346 -0.000006509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018900 0.000008113 -0.000013870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006482 0.000004767 -0.000006412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000048478 0.000001184 -0.000024182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001405 0.000062830 -0.000019135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000982 -0.000010584 0.000006000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002443 -0.000001612 0.000010989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003171 -0.000006972 0.000009500</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.21542699"
                        y3="0.93031945"
                        z3="0.22569594"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.64492471"
                        y3="0.23201907"
                        z3="0.59224983"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.99850273"
                        y3="0.60148999"
                        z3="-0.31181106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.17874912"
                        y3="-0.58042188"
                        z3="-0.16307434"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.50968691"
                        y3="0.49721788"
                        z3="-0.45636526"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25126072"
                        y3="-0.43574502"
                        z3="0.02501937"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.39305006"
                        y3="1.85921751"
                        z3="-0.29433594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82426252"
                        y3="0.8897045"
                        z3="0.04233236"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71472036"
                        y3="-1.9141017"
                        z3="-0.19596133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.19709737"
                        y3="0.22883714"
                        z3="0.89910064"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.01415072"
                        y3="2.01806399"
                        z3="-0.12144886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07276441"
                        y3="-1.59706651"
                        z3="0.18300121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.10752064"
                        y3="-3.03381264"
                        z3="-0.04448821"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.51330123"
                        y3="-2.87685833"
                        z3="0.15267328"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85556821"
                        y3="2.24658189"
                        z3="0.23948717"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.78082863"
                        y3="-0.33040793"
                        z3="-1.14662772"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.02783254"
                        y3="2.73762601"
                        z3="-0.43870012"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.78756835"
                        y3="-2.06269704"
                        z3="-0.35890421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9397884"
                        y3="1.04404811"
                        z3="1.60515386"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8806664"
                        y3="-0.74481065"
                        z3="1.32025384"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.43685488"
                        y3="3.02665961"
                        z3="-0.12293187"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.14769387"
                        y3="-1.45536971"
                        z3="0.32436168"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.32667426"
                        y3="-4.03930901"
                        z3="-0.08119852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14953872"
                        y3="-3.76034247"
                        z3="0.27352436"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.01670093"
                        y3="1.71923884"
                        z3="-0.87082891"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.17238471"
                        y3="0.19055571"
                        z3="1.42704592"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.92591387"
                        y3="2.04528724"
                        z3="0.39309322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70754773"
                        y3="2.7738389"
                        z3="-0.72288986"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.46895998"
                        y3="2.87196515"
                        z3="1.06753699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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(C13H14O3)]</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="3.03049"
                        y3="1.75977"
                        z3="-0.99357"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.21543"
                        y3="0.93032"
                        z3="0.2257"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.64493"
                        y3="0.23202"
                        z3="0.59225"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9985"
                        y3="0.60149"
                        z3="-0.31181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.17875"
                        y3="-0.58042"
                        z3="-0.16307"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.50969"
                        y3="0.49722"
                        z3="-0.45637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25126"
                        y3="-0.43575"
                        z3="0.02502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.39305"
                        y3="1.85922"
                        z3="-0.29434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82426"
                        y3="0.88971"
                        z3="0.04233"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71472"
                        y3="-1.9141"
                        z3="-0.19596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1971"
                        y3="0.22884"
                        z3="0.8991"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.01415"
                        y3="2.01806"
                        z3="-0.12145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07276"
                        y3="-1.59707"
                        z3="0.1830"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.10752"
                        y3="-3.03381"
                        z3="-0.04449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5133"
                        y3="-2.87686"
                        z3="0.15267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85557"
                        y3="2.24658"
                        z3="0.23949"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.78083"
                        y3="-0.33041"
                        z3="-1.14663"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.02783"
                        y3="2.73763"
                        z3="-0.4387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.78757"
                        y3="-2.0627"
                        z3="-0.3589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.93979"
                        y3="1.04405"
                        z3="1.60515"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.88067"
                        y3="-0.74481"
                        z3="1.32025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.43686"
                        y3="3.02666"
                        z3="-0.12293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.14769"
                        y3="-1.45537"
                        z3="0.32436"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.32667"
                        y3="-4.03931"
                        z3="-0.0812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14954"
                        y3="-3.76034"
                        z3="0.27352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0167"
                        y3="1.71924"
                        z3="-0.87083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.17239"
                        y3="0.19056"
                        z3="1.42705"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.92591"
                        y3="2.04529"
                        z3="0.39309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70755"
                        y3="2.77384"
                        z3="-0.72289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.46896"
                        y3="2.87197"
                        z3="1.06754"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C13H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/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-7622.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=000230786-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">000230786</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 1 1 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 1.0078250 1.0078250 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 1 1 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">0.000099 0.000033 0.039344 0.007429</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">-2.730220e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1059.0838883296</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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="3.030488"
                                 y3="1.75977"
                                 z3="-0.993565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.215427"
                                 y3="0.930319"
                                 z3="0.225696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.644925"
                                 y3="0.232019"
                                 z3="0.59225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.998503"
                                 y3="0.60149"
                                 z3="-0.311811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.178749"
                                 y3="-0.580422"
                                 z3="-0.163074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.509687"
                                 y3="0.497218"
                                 z3="-0.456365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.251261"
                                 y3="-0.435745"
                                 z3="0.025019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.39305"
                                 y3="1.859218"
                                 z3="-0.294336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.824263"
                                 y3="0.889705"
                                 z3="0.042332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.71472"
                                 y3="-1.914102"
                                 z3="-0.195961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.197097"
                                 y3="0.228837"
                                 z3="0.899101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.014151"
                                 y3="2.018064"
                                 z3="-0.121449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.072764"
                                 y3="-1.597067"
                                 z3="0.183001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.107521"
                                 y3="-3.033813"
                                 z3="-0.044488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.513301"
                                 y3="-2.876858"
                                 z3="0.152673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.855568"
                                 y3="2.246582"
                                 z3="0.239487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.780829"
                                 y3="-0.330408"
                                 z3="-1.146628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.027833"
                                 y3="2.737626"
                                 z3="-0.4387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.787568"
                                 y3="-2.062697"
                                 z3="-0.358904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.939788"
                                 y3="1.044048"
                                 z3="1.605154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.880666"
                                 y3="-0.744811"
                                 z3="1.320254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.436855"
                                 y3="3.02666"
                                 z3="-0.122932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.147694"
                                 y3="-1.45537"
                                 z3="0.324362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.326674"
                                 y3="-4.039309"
                                 z3="-0.081199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.149539"
                                 y3="-3.760342"
                                 z3="0.273524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.016701"
                                 y3="1.719239"
                                 z3="-0.870829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.172385"
                                 y3="0.190556"
                                 z3="1.427046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.925914"
                                 y3="2.045287"
                                 z3="0.393093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.707548"
                                 y3="2.773839"
                                 z3="-0.72289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.46896"
                                 y3="2.871965"
                                 z3="1.067537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.417635 0.000000 2.730428 7.899818 0.000000 2.436260 4.260780 3.774947 0.000000 3.781353 3.735493 4.601880 1.446041 0.000000 1.467602 5.781843 2.393567 1.521659 2.584686 0.000000 4.918452 2.400906 5.960929 2.500150 1.449565 3.904725 0.000000 2.730365 3.762232 4.638130 1.395979 2.452549 2.522191 2.841232 0.000000 5.039713 1.403784 6.525745 2.859457 2.493095 4.380168 1.444108 2.443313 0.000000 4.415460 4.869762 4.546826 2.534198 1.437723 3.017314 2.469707 3.788284 3.790060 0.000000 2.440020 6.485832 1.479991 2.537517 3.300536 1.543324 4.581875 3.456170 5.136619 3.457390 0.000000 4.145649 2.479781 5.976995 2.468541 2.859523 3.852606 2.469586 1.426652 1.398678 4.296100 4.688013 0.000000 6.220598 2.774019 6.974266 3.809353 2.494523 5.078747 1.431256 4.272469 2.503113 2.830935 5.623003 3.779223 0.000000 5.807434 5.044445 5.801451 3.809223 2.472881 4.414476 2.839530 4.924911 4.283542 1.397418 4.738749 5.133163 2.445030 0.000000 6.592283 4.170991 6.912459 4.315531 2.869904 5.285806 2.458453 5.124881 3.780988 2.452045 5.691252 4.927936 1.397063 1.428189 0.000000 7.012501 1.463735 8.743071 5.154829 4.942643 6.637843 3.744768 4.299508 2.450752 6.195840 7.365220 2.873351 4.237360 6.481595 5.634127 0.000000 2.110593 6.279155 2.610532 2.177622 2.792974 1.111281 4.200191 3.349978 4.910109 2.771401 2.161259 4.579103 5.189384 4.106784 5.158696 7.252859 0.000000 2.296673 4.659725 4.519323 2.140102 3.436038 2.686193 3.934411 1.093339 3.432296 4.668569 3.576233 2.188176 5.365611 5.895247 6.191083 4.954661 3.603747 0.000000 4.069263 5.859169 3.786146 2.778981 2.196312 2.661601 3.468263 4.162964 4.682199 1.095278 2.969929 4.955666 3.925893 2.152507 3.438067 7.125513 2.146602 4.860727 0.000000 2.697003 6.308923 2.143095 2.763910 3.659080 2.175746 4.717150 3.280006 5.016215 4.116503 1.108732 4.423064 5.841548 5.351295 6.108454 7.034771 3.080049 3.271256 3.851883 0.000000 3.413082 6.416110 2.144014 2.831731 3.086688 2.199235 4.341195 3.946657 5.142089 2.890929 1.107018 4.988144 5.153266 4.003912 5.021535 7.449385 2.503438 4.319060 2.398178 1.812369 0.000000 4.724422 2.771192 6.731237 3.442106 3.952572 4.699409 3.470531 2.177350 2.178067 5.389410 5.508709 1.093594 4.677267 6.205048 5.910442 2.567108 5.486959 2.501587 6.029440 5.106078 5.911664 0.000000 7.088299 2.388689 7.977716 4.671867 3.473953 6.035569 2.173867 4.889391 2.707469 3.924209 6.589632 4.100670 1.093405 3.445313 2.172866 3.769979 6.211017 5.966448 5.019214 6.704100 6.151245 4.818261 0.000000 6.463152 6.110472 6.111061 4.694843 3.463017 5.048403 3.935332 5.902750 5.379309 2.163390 5.236161 6.204128 3.433897 1.095854 2.188949 7.556879 4.573179 6.822483 2.473525 5.959251 4.397802 7.282836 4.348845 0.000000 7.675274 4.810479 7.887032 5.410949 3.965279 6.353577 3.452767 6.194084 4.667140 3.439912 6.700105 5.902126 2.166529 2.190619 1.095421 6.244584 6.171694 7.268187 4.333910 7.124370 5.957519 6.835824 2.512328 2.516999 0.000000 0.994647 7.357203 2.178782 3.266708 4.529816 1.983988 5.761764 3.671891 5.969828 4.955774 2.454730 5.095129 7.013560 6.346932 7.263098 7.967654 2.409252 3.187033 4.419744 2.783185 3.487544 5.657736 7.926864 6.884816 8.328137 0.000000 3.592981 8.505638 0.988341 4.540240 5.297102 3.275857 6.604632 5.346927 7.166542 5.189847 2.044983 6.634067 7.565410 6.359196 7.465350 9.334960 3.551724 5.210171 4.441143 2.396802 2.477558 7.357171 8.552701 6.606624 8.399451 2.992107 0.000000 8.081378 2.048644 9.743129 6.138416 5.767257 7.642399 4.449053 5.366429 3.328459 6.916683 8.338995 3.945552 4.631560 7.014674 5.994267 1.099889 8.210271 6.051307 7.906445 8.021274 8.341880 3.660998 3.927008 8.052139 6.436450 9.037376 10.319144 0.000000 6.819291 2.130860 8.829170 5.199519 5.164084 6.626315 4.110249 4.223162 2.771694 6.466135 7.535384 2.861348 4.753733 6.866531 6.124680 1.107285 7.205202 4.744039 7.329452 7.252520 7.743378 2.362184 4.392765 7.943910 6.790858 7.797313 9.494671 1.805719 0.000000 6.908541 2.131423 8.545779 5.197681 5.170992 6.611045 4.116549 4.218468 2.772260 6.481207 7.172922 2.858133 4.764873 6.885789 6.140891 1.107356 7.363259 4.744254 7.349606 6.685983 7.311818 2.360211 4.402425 7.968196 6.808731 7.818002 9.054946 1.805820 1.808917 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14O3</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="-2.891972"
                                 y3="-1.696263"
                                 z3="-0.894011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.359399"
                                 y3="-0.770999"
                                 z3="0.224156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.501594"
                                 y3="-0.102784"
                                 z3="0.630843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.861321"
                                 y3="-0.493996"
                                 z3="-0.288719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.047872"
                                 y3="0.698648"
                                 z3="-0.20544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.37441"
                                 y3="-0.405945"
                                 z3="-0.423834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.384707"
                                 y3="0.571876"
                                 z3="-0.024104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.247638"
                                 y3="-1.74573"
                                 z3="-0.215819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.966377"
                                 y3="-0.747701"
                                 z3="0.052236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.592709"
                                 y3="2.025908"
                                 z3="-0.298087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.05106"
                                 y3="-0.075984"
                                 z3="0.923429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.162086"
                                 y3="-1.887532"
                                 z3="-0.048765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.200123"
                                 y3="1.744416"
                                 z3="0.069394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.223653"
                                 y3="3.156575"
                                 z3="-0.209073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.632167"
                                 y3="3.017835"
                                 z3="-0.017852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.008111"
                                 y3="-2.081168"
                                 z3="0.295894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.657208"
                                 y3="0.385437"
                                 z3="-1.150941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.878044"
                                 y3="-2.633914"
                                 z3="-0.31125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.667944"
                                 y3="2.159959"
                                 z3="-0.457883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.782029"
                                 y3="-0.854281"
                                 z3="1.665834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.737059"
                                 y3="0.9189"
                                 z3="1.293695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.591252"
                                 y3="-2.892452"
                                 z3="-0.005187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.277197"
                                 y3="1.616216"
                                 z3="0.207279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.217334"
                                 y3="4.156469"
                                 z3="-0.290538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.263779"
                                 y3="3.909953"
                                 z3="0.053834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.877257"
                                 y3="-1.655712"
                                 z3="-0.764043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.021623"
                                 y3="-0.02387"
                                 z3="1.467599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.078503"
                                 y3="-1.866221"
                                 z3="0.429366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.854663"
                                 y3="-2.655553"
                                 z3="-0.638245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.633163"
                                 y3="-2.667782"
                                 z3="1.157018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7791088 0.3639374 0.2603533</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= 7750 NPrTT= 39718 LenC2= 7089 LenP2D= 23746.</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= 188 RedAO= T EigKep= 2.70D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 183 183 183 183 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">-728.269619342274</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.326539138518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056919796244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.478793095431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152253956913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.495313506492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016520411061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.500621953862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005308447370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503110058148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002488104286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503156545625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046487477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503169218567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012672942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503174853596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005635029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175140114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175125007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175271876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175282702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175282939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175283021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.503175283004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-728.503175283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.249373967491e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.818870282727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.306345822365e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 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= 939523604 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=161208692.</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= 17766 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= 8.11D-15 1.08D-09 XBig12= 4.93D+02 1.45D+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= 8.11D-15 1.08D-09 XBig12= 1.66D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 7.13D-01 8.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 2.46D-04 1.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.81D-08 2.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.24D-12 1.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.38D-15 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 435 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 155.45 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">196.423 -2.298 190.526 5.789 0.198 79.392</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.280 3.038 402.067 25.105 1.998 124.502</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">PT1710.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T16:01:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.79382 -18.77564 -18.74859 -9.96181 -9.95308 -9.95188 -9.95129 -9.91628 -9.91269 -9.90461 -9.90425 -9.90297 -9.90146 -9.90046 -9.89942 -9.89651 -0.96957 -0.94471 -0.91423 -0.79067 -0.74262 -0.71489 -0.67623 -0.66727 -0.65408 -0.62814 -0.56640 -0.55599 -0.55367 -0.50909 -0.48140 -0.47191 -0.45633 -0.45552 -0.43057 -0.41625 -0.41347 -0.40564 -0.40395 -0.37914 -0.37640 -0.36649 -0.36458 -0.35162 -0.34463 -0.33081 -0.30638 -0.30225 -0.30068 -0.29824 -0.27552 -0.27054 -0.27031 -0.23683 -0.22787 -0.21895 -0.21140 -0.17619</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.06289 -0.03757 0.00118 0.02317 0.04242 0.05279 0.08261 0.08977 0.09761 0.10568 0.11217 0.12523 0.13032 0.13470 0.14081 0.14496 0.15717 0.15806 0.16758 0.17156 0.18077 0.18558 0.18783 0.20422 0.21420 0.21923 0.22986 0.23408 0.24580 0.25441 0.26997 0.27989 0.28297 0.28584 0.30543 0.30669 0.31480 0.31569 0.32288 0.33133 0.33673 0.35332 0.35882 0.36516 0.37420 0.37435 0.37711 0.39158 0.40166 0.40435 0.41555 0.41954 0.42588 0.43632 0.44053 0.44184 0.44665 0.45842 0.47448 0.50337 0.51445 0.52828 0.54414 0.56278 0.59052 0.59900 0.60593 0.62556 0.63200 0.64183 0.65057 0.66602 0.68648 0.72090 0.73967 0.76199 0.77583 0.78280 0.79139 0.80906 0.84103 0.85385 0.87045 0.88802 0.92602 0.93341 0.95220 0.96620 0.97836 0.98527 0.99708 1.00761 1.02145 1.04197 1.04548 1.05941 1.07822 1.10402 1.12371 1.14342 1.15495 1.17054 1.20812 1.21469 1.23099 1.27720 1.31238 1.35114 1.38302 1.44397 1.49872 1.61823 1.75635 1.80050 22.28220 22.48642 22.51176 22.53022 22.57794 22.60175 22.60945 22.64214 22.67788 22.72592 22.73799 22.77865 22.81307 41.45861 41.54598 41.56139</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 H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.482414 -0.269458 -0.479421 0.261928 0.257024 -0.172875 0.193429 -0.410836 0.156479 -0.417555 -0.384813 -0.392064 -0.389546 -0.266207 -0.239117 -0.532305 0.222768 0.285657 0.233288 0.225730 0.223057 0.239488 0.273558 0.225038 0.228218 0.364714 0.357600 0.242856 0.224012 0.221767</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.117700 -0.269458 -0.121820 0.261928 0.257024 0.049893 0.193429 -0.125179 0.156479 -0.184267 0.063974 -0.152576 -0.115988 -0.041168 -0.010898 0.156329</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.31516246e-02 -1.24722933e-01 1.07152261e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96423336e+02 -2.29816775e+00 1.90525687e+02 5.78914688e+00 1.98096846e-01 7.93916724e+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">-0.0008 0.0007 0.0007 8.0942 8.7348 14.0692 57.0827 68.3507 93.6220</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">57.0460 68.2698 93.6078 103.7058 139.5201 172.4194 180.8369 205.2945 226.2100 248.7744 251.5126 295.5489 309.0268 338.8599 400.0853 424.0699 462.8094 468.6060 481.7082 506.1191 518.8911 586.2315 598.9401 617.6392 648.4299 697.4397 752.6721 775.6934 791.0306 799.1854 831.4938 865.5970 879.8330 940.6119 951.3628 965.1773 967.6307 994.3068 1001.2099 1021.5627 1035.5596 1068.2611 1072.3351 1114.3299 1145.4342 1156.5414 1177.2774 1180.8926 1183.4158 1187.7455 1215.4596 1239.3695 1252.9100 1273.3217 1319.0859 1367.5901 1374.6895 1385.2262 1403.2533 1423.9489 1433.2684 1440.3216 1460.8283 1462.8764 1466.7090 1476.0883 1521.1572 1586.8940 1604.1209 1629.8439 2950.8313 2961.1316 2974.6150 3042.6725 3049.4833 3124.4763 3124.7566 3139.7646 3155.1442 3155.5447 3174.2816 3175.4155 3510.5219 3594.5778</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.8150 4.8406 3.3414 3.6806 3.6972 3.5335 3.8358 4.3436 2.5399 1.4275 1.1265 5.2762 5.3422 3.9107 4.9509 3.2091 4.9122 3.4658 3.1602 1.3359 3.1032 4.5751 5.3574 3.3192 3.6676 5.6375 3.4935 1.5509 3.4629 3.4825 1.4547 2.8432 1.6866 5.2409 2.3149 1.4615 2.0914 1.3289 3.5189 2.4959 2.2358 2.4766 3.9706 1.2607 1.4474 1.5226 1.1058 1.3875 1.2408 1.2741 1.3657 2.5426 1.4083 1.6177 1.2834 2.1703 2.1673 1.4928 1.9256 6.1820 1.6267 1.8338 1.9193 1.1774 1.0500 1.1227 4.0569 6.3752 6.7893 6.9144 1.0823 1.0328 1.0559 1.1084 1.1039 1.0856 1.0990 1.0899 1.0882 1.0959 1.0971 1.0950 1.0648 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0092 0.0133 0.0173 0.0233 0.0424 0.0619 0.0739 0.1079 0.0766 0.0521 0.0420 0.2715 0.3006 0.2646 0.4669 0.3400 0.6199 0.4484 0.4320 0.2016 0.4923 0.9264 1.1323 0.7460 0.9086 1.6157 1.1661 0.5498 1.2767 1.3105 0.5926 1.2551 0.7692 2.7320 1.2345 0.8022 1.1537 0.7741 2.0783 1.5346 1.4127 1.6652 2.6901 0.9223 1.1188 1.1999 0.9030 1.1400 1.0238 1.0590 1.1887 2.3011 1.3025 1.5453 1.3157 2.3916 2.4132 1.6877 2.2341 7.3853 1.9689 2.2414 2.4132 1.4845 1.3308 1.4412 5.5309 9.4589 10.2932 10.8217 5.5524 5.3354 5.5049 6.0460 6.0482 6.2442 6.3225 6.3306 6.3826 6.4296 6.5129 6.5051 7.7311 8.1220</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">4.2527 0.7605 3.3423 4.4328 5.6867 2.1117 6.6205 1.2655 3.0443 3.8884 131.5734 5.2284 8.4088 0.4291 4.6966 3.9769 3.9618 0.3251 1.2020 140.9155 54.9392 8.8000 19.9815 5.8990 0.8794 11.4532 16.1636 83.2583 6.1487 7.3523 50.3946 14.5939 0.9159 11.3193 37.2851 9.7172 43.0515 0.6775 20.5040 60.9009 8.1384 45.5993 106.2884 0.1357 6.1233 5.1310 2.9670 40.3436 13.5769 19.5156 13.3339 125.8465 0.9503 20.5351 17.3937 39.7109 13.9843 18.0104 15.3533 12.2367 9.8159 15.6369 65.0279 8.8624 13.5421 11.2469 16.9153 77.5766 3.7607 6.4544 26.0596 73.2759 43.8352 38.3759 46.3757 1.9815 22.1114 20.9735 4.4619 34.3807 17.7171 4.6360 28.9811 7.7306</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.04 0.11 -0.14 -0.04 -0.02 0.07 0.06 -0.21 0.23 -0.01 0.05 -0.09 0.00 0.04 -0.07 -0.02 0.06 -0.02 0.00 0.02 -0.05 -0.03 0.04 -0.11 -0.03 0.01 -0.02 0.03 0.05 -0.06 0.08 -0.11 0.08 -0.04 0.02 -0.07 0.02 0.00 -0.04 0.04 0.03 -0.05 0.04 0.01 -0.04 -0.08 -0.03 0.23 -0.07 0.14 0.09 -0.04 0.05 -0.13 0.03 0.06 -0.06 0.23 -0.15 -0.02 0.04 -0.12 0.12 -0.05 0.01 -0.06 0.01 -0.02 -0.02 0.06 0.04 -0.05 0.05 0.00 -0.04 -0.02 0.07 -0.01 0.14 -0.33 0.30 -0.09 -0.06 0.34 0.01 -0.09 0.25 -0.20 0.03 0.23 -0.05 -0.10 0.15 -0.01 0.02 0.06 0.10 0.20 0.09 0.01 -0.05 -0.13 -0.02 -0.04 -0.08 0.00 -0.05 -0.04 -0.02 -0.02 -0.02 0.04 -0.05 -0.20 0.00 -0.01 -0.06 -0.04 -0.05 -0.08 0.12 0.11 -0.02 0.04 -0.02 -0.18 -0.06 0.00 0.10 -0.07 -0.03 0.02 -0.09 -0.01 0.13 0.01 0.03 0.14 -0.05 -0.13 -0.10 0.05 -0.05 -0.23 -0.03 -0.07 -0.16 0.11 0.14 0.02 0.22 0.11 -0.11 0.06 -0.01 -0.23 -0.06 0.02 0.16 -0.09 -0.04 0.03 -0.11 0.00 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-3.215427"
                        y3="0.930319"
                        z3="0.225696"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.644925"
                        y3="0.232019"
                        z3="0.59225"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.998503"
                        y3="0.60149"
                        z3="-0.311811"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.178749"
                        y3="-0.580422"
                        z3="-0.163074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.509687"
                        y3="0.497218"
                        z3="-0.456365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.251261"
                        y3="-0.435745"
                        z3="0.025019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.39305"
                        y3="1.859218"
                        z3="-0.294336"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.824263"
                        y3="0.889705"
                        z3="0.042332"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71472"
                        y3="-1.914102"
                        z3="-0.195961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.197097"
                        y3="0.228837"
                        z3="0.899101"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.014151"
                        y3="2.018064"
                        z3="-0.121449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.072764"
                        y3="-1.597067"
                        z3="0.183001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.107521"
                        y3="-3.033813"
                        z3="-0.044488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.513301"
                        y3="-2.876858"
                        z3="0.152673"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.855568"
                        y3="2.246582"
                        z3="0.239487"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.780829"
                        y3="-0.330408"
                        z3="-1.146628"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.027833"
                        y3="2.737626"
                        z3="-0.4387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.787568"
                        y3="-2.062697"
                        z3="-0.358904"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.939788"
                        y3="1.044048"
                        z3="1.605154"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.880666"
                        y3="-0.744811"
                        z3="1.320254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.436855"
                        y3="3.02666"
                        z3="-0.122932"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.147694"
                        y3="-1.45537"
                        z3="0.324362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.326674"
                        y3="-4.039309"
                        z3="-0.081199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.149539"
                        y3="-3.760342"
                        z3="0.273524"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.016701"
                        y3="1.719239"
                        z3="-0.870829"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.172385"
                        y3="0.190556"
                        z3="1.427046"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.925914"
                        y3="2.045287"
                        z3="0.393093"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.707548"
                        y3="2.773839"
                        z3="-0.72289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.46896"
                        y3="2.871965"
                        z3="1.067537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,13,8,12,11,5,4,7,6,9,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3/rA:30OOOC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s2s7;s5;s3s6;s8s9;s7;s10;s13s14;s2;s6;s8;s10;s11;s11;s12;s13;s14;s15;s1;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
