<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277507</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00002"
                        y3="-2.25417"
                        z3="-0.11726"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00005"
                        y3="1.85863"
                        z3="-0.06118"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.25234"
                        y3="-0.15717"
                        z3="-0.08881"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.25236"
                        y3="-0.15721"
                        z3="-0.08883"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56525"
                        y3="0.44505"
                        z3="-0.08086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5653"
                        y3="0.44497"
                        z3="-0.0809"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00003"
                        y3="0.64089"
                        z3="-0.0779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.18876"
                        y3="-1.53929"
                        z3="-0.10722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.18874"
                        y3="-1.53933"
                        z3="-0.10724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7127"
                        y3="-0.39804"
                        z3="-0.09184"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.71272"
                        y3="-0.39816"
                        z3="-0.09188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.32493"
                        y3="-2.40164"
                        z3="-0.11831"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32488"
                        y3="-2.40172"
                        z3="-0.11833"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.56456"
                        y3="-1.82487"
                        z3="-0.11051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.56453"
                        y3="-1.82499"
                        z3="-0.11055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.76886"
                        y3="1.85886"
                        z3="-0.06239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.76895"
                        y3="1.85877"
                        z3="-0.06244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.01846"
                        y3="0.18195"
                        z3="-0.08421"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.01849"
                        y3="0.18178"
                        z3="-0.08427"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.03521"
                        y3="2.39148"
                        z3="-0.05527"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.03533"
                        y3="2.39135"
                        z3="-0.05535"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.17858"
                        y3="1.5458"
                        z3="-0.06633"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.17866"
                        y3="1.54563"
                        z3="-0.06641"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.16998"
                        y3="-3.47911"
                        z3="-0.13247"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1699"
                        y3="-3.47918"
                        z3="-0.13249"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.46456"
                        y3="-2.44391"
                        z3="-0.11836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.46451"
                        y3="-2.44406"
                        z3="-0.11841"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.89001"
                        y3="2.51893"
                        z3="-0.05384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.89013"
                        y3="2.51887"
                        z3="-0.05388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.88435"
                        y3="-0.47923"
                        z3="-0.09292"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.88437"
                        y3="-0.47943"
                        z3="-0.0930"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.17984"
                        y3="3.4721"
                        z3="-0.04098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.17999"
                        y3="3.47196"
                        z3="-0.04107"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.16986"
                        y3="1.99508"
                        z3="-0.06046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.16995"
                        y3="1.99487"
                        z3="-0.06056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C21H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-2375.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=000277507.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277507</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 4 4 4 5 5 6 6 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">8 9 7 5 7 8 6 7 9 10 16 11 17 12 13 14 18 15 19 14 24 15 25 26 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3872 1.3872 1.2179 1.4445 1.4851 1.3837 1.4445 1.4851 1.3837 1.4239 1.4285 1.4239 1.4285 1.4264 1.4264 1.4346 1.4288 1.4346 1.4288 1.3673 1.0886 1.3673 1.0886 1.0924 1.0924 1.3738 1.0992 1.3738 1.0992 1.3733 1.0895 1.3733 1.0895 1.4222 1.0903 1.4222 1.0903 1.0884 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 5 5 7 6 6 7 3 3 10 4 4 11 2 2 3 1 1 3 1 1 4 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 5 5 20 6 6 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 7 8 8 7 9 9 10 16 16 11 17 17 3 4 4 3 12 12 4 13 13 14 18 18 15 19 19 14 24 24 15 25 25 12 26 26 13 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.9533 122.8484 117.2758 119.8758 122.8484 117.2758 119.8758 119.0488 122.8367 118.1145 119.0488 122.8368 118.1144 122.5103 122.5103 114.9795 123.6578 111.775 124.5672 123.6578 111.775 124.5672 120.3818 119.7395 119.8787 120.3818 119.7395 119.8786 117.8461 119.0181 123.1358 117.8461 119.0181 123.1358 120.8803 118.5957 120.524 120.8802 118.5957 120.524 121.0077 118.7169 120.2754 121.0077 118.7169 120.2754 120.6472 118.6814 120.6714 120.6472 118.6814 120.6714 120.6962 120.4355 118.8683 120.6962 120.4354 118.8684 119.795 121.0789 119.1261 119.795 121.079 119.126</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">9 9 8 8 7 7 8 8 5 5 8 8 5 5 7 7 7 7 9 9 6 6 9 9 6 6 7 7 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 1 1 3 3 1 1 4 4 5 5 18 18 5 5 14 14 6 6 19 19 6 6 15 15 8 8 24 24 9 9 25 25 5 5 28 28 6 6 29 29 10 10 30 30 11 11 31 31 16 16 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">8 8 9 9 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">3 12 4 13 10 16 10 16 2 4 2 4 1 12 1 12 11 17 11 17 2 3 2 3 1 13 1 13 14 18 14 18 20 28 20 28 15 19 15 19 21 29 21 29 14 24 14 24 15 25 15 25 12 26 12 26 22 30 22 30 13 27 13 27 23 31 23 31 10 26 10 26 11 27 11 27 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">0.0482 -179.9566 -0.0484 179.9563 -179.9756 0.026 0.0155 -179.9829 0.0175 -179.9856 -179.9734 0.0235 179.9711 -0.0234 -0.0375 179.9679 179.9752 -0.0263 -0.0158 179.9827 -0.0175 179.9855 179.9733 -0.0237 -179.9709 0.0237 0.0378 -179.9675 0.0002 -179.9989 179.9987 -0.0004 -179.9959 0.0007 0.0056 -179.9977 0.0 179.999 -179.9986 0.0005 179.996 -0.0008 -0.0056 179.9977 -179.9808 0.0188 0.0143 -179.986 179.9808 -0.0189 -0.0144 179.9859 -0.0097 179.9881 179.9894 -0.0128 -0.0023 179.9933 179.9986 -0.0058 0.0098 -179.9881 -179.9892 0.0129 0.0023 -179.9934 -179.9987 0.0057 0.003 -179.9948 -179.9966 0.0056 -0.0031 179.9947 179.9966 -0.0056 -0.008 179.9897 179.9953 -0.0069 0.0079 -179.9898 -179.9953 0.0069 0.0001 179.9974 -179.9955 0.0019 0.0 -179.9974 179.9955 -0.0019 0.0052 -179.9923 -179.9926 0.01 -0.0051 179.9924 179.9927 -0.0099</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 69154 LenC2= 11400 LenP2D= 37145.</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= 254 RedAO= T EigKep= 2.83D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 4 out of a maximum of 210</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="99">0.00964 0.01241 0.01525 0.01600 0.01645 0.01647 0.01673 0.01674 0.01713 0.01713 0.01870 0.01874 0.01884 0.01931 0.01956 0.01956 0.01968 0.01968 0.02020 0.02031 0.02083 0.02083 0.02092 0.02093 0.02110 0.02110 0.02171 0.02172 0.02226 0.02228 0.02267 0.02267 0.14578 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16044 0.21488 0.22000 0.22062 0.22412 0.22494 0.22715 0.22799 0.24356 0.24421 0.24639 0.24997 0.25000 0.25000 0.25000 0.25055 0.27751 0.31970 0.33464 0.33776 0.33917 0.34540 0.34548 0.34773 0.34779 0.34871 0.34882 0.34969 0.34988 0.35004 0.35021 0.36721 0.37119 0.37439 0.39057 0.39128 0.39148 0.39421 0.40615 0.40652 0.41233 0.41395 0.41913 0.42855 0.43378 0.45545 0.46926 0.47719 0.48018 0.48362 0.49694 0.49853 0.50244 0.50946 0.53997 0.77313</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.97631884D-06.</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">0.00125761 0.00000178 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000055 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.64261 2.64261 2.41964 2.76289 2.82396 2.66860 2.76289 2.82396 2.66859 2.74471 2.71221 2.74471 2.71221 2.69129 2.69129 2.71612 2.70385 2.71612 2.70385 2.61904 2.06626 2.61904 2.06626 2.07107 2.07107 2.64830 2.06010 2.64829 2.06010 2.64011 2.07256 2.64011 2.07256 2.69363 2.07089 2.69363 2.07089 2.07009 2.07009 2.09114 2.15921 2.04497 2.07901 2.15921 2.04497 2.07901 2.07695 2.15537 2.05086 2.07695 2.15537 2.05086 2.12311 2.12311 2.03696 2.14013 1.97898 2.16408 2.14013 1.97898 2.16408 2.09612 2.09781 2.08926 2.09612 2.09781 2.08926 2.07394 2.06703 2.14222 2.07394 2.06703 2.14222 2.11032 2.07449 2.09838 2.11032 2.07449 2.09838 2.11079 2.06255 2.10985 2.11079 2.06255 2.10985 2.10939 2.06926 2.10453 2.10939 2.06926 2.10453 2.11594 2.08072 2.08652 2.11594 2.08072 2.08652 2.08157 2.10386 2.09775 2.08158 2.10386 2.09775 0.00014 -3.14127 -0.00014 3.14127 -3.14132 0.00026 0.00026 -3.14134 0.00022 3.14131 -3.14137 -0.00027 -3.14152 -0.00012 0.00007 3.14146 3.14132 -0.00026 -0.00026 3.14134 -0.00022 -3.14132 3.14137 0.00027 3.14152 0.00012 -0.00007 -3.14146 -0.00023 3.14141 3.14137 -0.00018 -3.14144 0.00016 0.00014 -3.14143 0.00023 -3.14141 -3.14137 0.00018 3.14144 -0.00016 -0.00014 3.14143 3.14135 -0.00003 -0.00006 -3.14144 -3.14135 0.00003 0.00006 3.14144 0.00004 3.14159 3.14159 -0.00005 0.00006 -3.14148 -3.14148 0.00015 -0.00004 -3.14159 -3.14159 0.00005 -0.00006 3.14148 3.14148 -0.00015 0.00010 -3.14145 3.14147 -0.00007 -0.00010 3.14145 -3.14148 0.00007 0.00000 -3.14151 3.14158 0.00007 0.00000 3.14151 -3.14158 -0.00007 0.00008 3.14157 -3.14155 -0.00006 -0.00008 -3.14157 3.14155 0.00006 -0.00012 3.14158 3.14139 -0.00010 0.00012 -3.14158 -3.14139 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="203">-0.00020 -0.00020 0.00019 -0.00021 -0.00065 -0.00033 -0.00021 -0.00065 -0.00033 -0.00017 -0.00003 -0.00017 -0.00003 0.00042 0.00042 -0.00010 0.00008 -0.00010 0.00008 -0.00010 -0.00018 -0.00010 -0.00018 -0.00003 -0.00003 -0.00037 0.00012 -0.00037 0.00012 -0.00028 -0.00014 -0.00028 -0.00014 -0.00012 -0.00009 -0.00012 -0.00009 -0.00011 -0.00011 0.00024 0.00017 -0.00003 -0.00014 0.00017 -0.00003 -0.00014 0.00013 -0.00008 -0.00005 0.00013 -0.00008 -0.00005 -0.00022 -0.00022 0.00043 -0.00020 0.00020 0.00000 -0.00020 0.00020 0.00000 0.00001 -0.00013 0.00012 0.00001 -0.00013 0.00012 -0.00008 0.00017 -0.00009 -0.00008 0.00017 -0.00009 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00017 -0.00009 -0.00007 0.00017 -0.00009 -0.00007 0.00006 0.00006 -0.00012 0.00006 0.00006 -0.00012 -0.00011 0.00004 0.00006 -0.00011 0.00004 0.00006 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="203">-0.00019 -0.00019 0.00053 0.00008 -0.00038 0.00012 0.00008 -0.00038 0.00012 0.00016 -0.00011 0.00016 -0.00011 -0.00031 -0.00031 -0.00022 -0.00018 -0.00022 -0.00018 -0.00011 0.00000 -0.00011 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00032 -0.00001 -0.00032 -0.00001 -0.00004 -0.00004 0.00004 0.00048 -0.00015 -0.00034 0.00048 -0.00015 -0.00034 -0.00006 0.00024 -0.00018 -0.00006 0.00024 -0.00018 -0.00026 -0.00026 0.00052 0.00005 -0.00019 0.00014 0.00005 -0.00019 0.00014 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00009 0.00000 0.00014 -0.00014 0.00000 0.00014 -0.00014 0.00004 0.00012 -0.00015 0.00004 0.00012 -0.00015 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00004 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00007 -0.00019 0.00013 0.00007 -0.00019 0.00013 -0.00004 -0.00014 0.00018 -0.00004 -0.00014 0.00018 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="203">-0.00048 -0.00047 0.00093 -0.00053 -0.00232 -0.00049 -0.00053 -0.00232 -0.00049 -0.00017 -0.00015 -0.00017 -0.00015 0.00089 0.00089 -0.00038 0.00011 -0.00038 0.00011 -0.00013 -0.00052 -0.00013 -0.00052 -0.00008 -0.00008 -0.00064 0.00034 -0.00064 0.00034 -0.00047 -0.00041 -0.00047 -0.00041 -0.00051 -0.00024 -0.00051 -0.00024 -0.00033 -0.00033 0.00122 0.00106 -0.00023 -0.00083 0.00106 -0.00023 -0.00083 0.00042 -0.00016 -0.00026 0.00042 -0.00016 -0.00026 -0.00110 -0.00110 0.00220 -0.00088 0.00082 0.00006 -0.00088 0.00082 0.00006 -0.00004 -0.00046 0.00050 -0.00004 -0.00046 0.00050 -0.00018 0.00104 -0.00087 -0.00018 0.00104 -0.00087 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00074 -0.00049 -0.00025 0.00074 -0.00049 -0.00025 0.00034 0.00050 -0.00084 0.00034 0.00050 -0.00084 -0.00054 0.00002 0.00053 -0.00054 0.00001 0.00053 0.00018 -0.00050 0.00032 0.00018 -0.00050 0.00032 -0.00017 -0.00029 0.00017 0.00029 0.00012 0.00007 0.00006 0.00001 -0.00116 0.00057 -0.00110 0.00063 -0.00019 -0.00005 -0.00025 -0.00011 -0.00011 -0.00007 -0.00006 -0.00001 0.00116 -0.00057 0.00110 -0.00063 0.00019 0.00005 0.00025 0.00011 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00015 0.00009 0.00003 -0.00003 -0.00015 -0.00009 -0.00003 0.00003 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00006 0.00002 0.00000 0.00003 -0.00006 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.64213 2.64213 2.42057 2.76236 2.82164 2.66811 2.76236 2.82164 2.66811 2.74453 2.71206 2.74453 2.71206 2.69218 2.69218 2.71574 2.70396 2.71574 2.70396 2.61891 2.06573 2.61891 2.06573 2.07099 2.07099 2.64765 2.06045 2.64765 2.06045 2.63963 2.07215 2.63963 2.07215 2.69312 2.07065 2.69312 2.07065 2.06976 2.06976 2.09235 2.16027 2.04474 2.07818 2.16027 2.04474 2.07818 2.07737 2.15521 2.05061 2.07737 2.15521 2.05060 2.12201 2.12201 2.03916 2.13925 1.97980 2.16414 2.13925 1.97980 2.16414 2.09608 2.09735 2.08975 2.09608 2.09736 2.08975 2.07376 2.06808 2.14135 2.07376 2.06808 2.14135 2.11028 2.07450 2.09840 2.11028 2.07450 2.09840 2.11152 2.06205 2.10961 2.11152 2.06205 2.10961 2.10973 2.06976 2.10370 2.10973 2.06976 2.10370 2.11540 2.08073 2.08705 2.11540 2.08073 2.08705 2.08176 2.10336 2.09807 2.08176 2.10336 2.09807 -0.00002 -3.14156 0.00002 3.14155 -3.14121 0.00033 0.00032 -3.14133 -0.00094 -3.14130 3.14072 0.00036 3.14148 -0.00018 -0.00018 3.14135 3.14121 -0.00033 -0.00032 3.14133 0.00094 3.14130 -3.14072 -0.00036 -3.14148 0.00018 0.00018 -3.14135 -0.00026 3.14138 3.14138 -0.00017 -3.14140 0.00018 0.00015 -3.14146 0.00026 -3.14138 -3.14138 0.00017 3.14140 -0.00018 -0.00014 3.14146 3.14150 0.00006 -0.00003 -3.14147 -3.14150 -0.00006 0.00003 3.14147 0.00004 -3.14156 -3.14159 -0.00001 0.00006 -3.14150 -3.14149 0.00014 -0.00004 3.14156 3.14159 0.00001 -0.00006 3.14150 3.14149 -0.00014 0.00010 -3.14148 3.14154 -0.00005 -0.00010 3.14148 -3.14154 0.00005 -0.00001 -3.14154 3.14159 0.00006 0.00001 3.14154 -3.14159 -0.00006 0.00008 3.14159 -3.14155 -0.00005 -0.00008 -3.14159 3.14155 0.00005 -0.00010 3.14158 3.14143 -0.00008 0.00010 -3.14158 -3.14143 0.00008</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">0.000648 0.000129 0.005079 0.001259</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.602264e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 4 4 4 5 5 6 6 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">8 9 7 5 7 8 6 7 9 10 16 11 17 12 13 14 18 15 19 14 24 15 25 26 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3984 1.3984 1.2804 1.4621 1.4944 1.4122 1.4621 1.4944 1.4122 1.4524 1.4352 1.4524 1.4352 1.4242 1.4242 1.4373 1.4308 1.4373 1.4308 1.3859 1.0934 1.3859 1.0934 1.096 1.096 1.4014 1.0902 1.4014 1.0902 1.3971 1.0968 1.3971 1.0968 1.4254 1.0959 1.4254 1.0959 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 5 5 7 6 6 7 3 3 10 4 4 11 2 2 3 1 1 3 1 1 4 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 5 5 20 6 6 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 7 8 8 7 9 9 10 16 16 11 17 17 3 4 4 3 12 12 4 13 13 14 18 18 15 19 19 14 24 24 15 25 25 12 26 26 13 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">119.8134 123.7136 117.1681 119.1183 123.7136 117.1681 119.1183 119.0006 123.4936 117.5058 119.0006 123.4936 117.5058 121.6453 121.6452 116.7094 122.6203 113.387 123.9926 122.6203 113.387 123.9926 120.0986 120.1957 119.7057 120.0986 120.1957 119.7057 118.8277 118.4323 122.7399 118.8277 118.4323 122.7399 120.9123 118.8596 120.2281 120.9123 118.8596 120.2281 120.9392 118.1752 120.8856 120.9392 118.1752 120.8856 120.8592 118.5599 120.5809 120.8592 118.5599 120.5809 121.2346 119.2163 119.5491 121.2346 119.2163 119.5491 119.2655 120.5421 120.1925 119.2655 120.5421 120.1925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">9 9 8 8 7 7 8 8 5 5 8 8 5 5 7 7 7 7 9 9 6 6 9 9 6 6 7 7 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 1 1 3 3 1 1 4 4 5 5 18 18 5 5 14 14 6 6 19 19 6 6 15 15 8 8 24 24 9 9 25 25 5 5 28 28 6 6 29 29 10 10 30 30 11 11 31 31 16 16 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">8 8 9 9 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">3 12 4 13 10 16 10 16 2 4 2 4 1 12 1 12 11 17 11 17 2 3 2 3 1 13 1 13 14 18 14 18 20 28 20 28 15 19 15 19 21 29 21 29 14 24 14 24 15 25 15 25 12 26 12 26 22 30 22 30 13 27 13 27 23 31 23 31 10 26 10 26 11 27 11 27 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">0.0082 -179.9814 -0.0083 179.9813 -179.9847 0.015 0.0149 -179.9854 0.0125 -180.0159 180.0129 -0.0155 180.0044 -0.0071 0.004 179.9925 179.9846 -0.0151 -0.0149 179.9854 -0.0125 180.0159 -180.0129 0.0154 -180.0044 0.0071 -0.0039 -179.9924 -0.013 179.9896 179.9873 -0.0101 -179.9914 0.0094 0.0083 -179.9909 0.013 -179.9896 -179.9873 0.0101 179.9914 -0.0094 -0.0083 179.9909 179.9861 -0.002 -0.0033 -179.9914 -179.9861 0.002 0.0033 179.9914 0.0025 -180.0001 -180.0001 -0.0026 0.0037 -179.9938 -179.9938 0.0088 -0.0024 180.0001 180.0001 0.0026 -0.0037 179.9938 179.9937 -0.0088 0.0057 -179.9917 179.9933 -0.0042 -0.0057 179.9917 -179.9933 0.0042 0.0 -179.9953 179.9991 0.0039 0.0 179.9953 -179.9992 -0.0039 0.0048 179.999 -179.9978 -0.0036 -0.0048 -179.999 179.9978 0.0036 -0.0067 179.9991 179.9885 -0.0057 0.0067 -179.9991 -179.9885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.000023"
                                 y3="-2.254171"
                                 z3="-0.117259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000045"
                                 y3="1.858633"
                                 z3="-0.06118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.252338"
                                 y3="-0.157165"
                                 z3="-0.088806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.252362"
                                 y3="-0.157206"
                                 z3="-0.088825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.56525"
                                 y3="0.445054"
                                 z3="-0.080862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.565295"
                                 y3="0.444969"
                                 z3="-0.080902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000025"
                                 y3="0.64089"
                                 z3="-0.077896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.18876"
                                 y3="-1.539289"
                                 z3="-0.107224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.188738"
                                 y3="-1.539329"
                                 z3="-0.107239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.712703"
                                 y3="-0.398036"
                                 z3="-0.091835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.712719"
                                 y3="-0.39816"
                                 z3="-0.091884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.324928"
                                 y3="-2.401639"
                                 z3="-0.118309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.324877"
                                 y3="-2.401716"
                                 z3="-0.118333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.564559"
                                 y3="-1.824874"
                                 z3="-0.110506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.564528"
                                 y3="-1.824993"
                                 z3="-0.110546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.768859"
                                 y3="1.85886"
                                 z3="-0.062388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.768953"
                                 y3="1.858768"
                                 z3="-0.06244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.018457"
                                 y3="0.181953"
                                 z3="-0.084205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.018494"
                                 y3="0.181784"
                                 z3="-0.084274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.035214"
                                 y3="2.391484"
                                 z3="-0.055272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.035327"
                                 y3="2.391349"
                                 z3="-0.055345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.178579"
                                 y3="1.545802"
                                 z3="-0.066328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.178663"
                                 y3="1.545628"
                                 z3="-0.066409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.169983"
                                 y3="-3.47911"
                                 z3="-0.132471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.169896"
                                 y3="-3.479182"
                                 z3="-0.132489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.464562"
                                 y3="-2.443906"
                                 z3="-0.118361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.464509"
                                 y3="-2.444055"
                                 z3="-0.118408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.890014"
                                 y3="2.518931"
                                 z3="-0.053835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.890132"
                                 y3="2.518869"
                                 z3="-0.053881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.884353"
                                 y3="-0.479226"
                                 z3="-0.092923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.884367"
                                 y3="-0.479425"
                                 z3="-0.092998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.179838"
                                 y3="3.472099"
                                 z3="-0.040984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.179987"
                                 y3="3.471959"
                                 z3="-0.041068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.169855"
                                 y3="1.995079"
                                 z3="-0.06046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.169954"
                                 y3="1.994872"
                                 z3="-0.060556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C21H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">23  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.13228 0.85932 0.94718 0.90477 0.99923 1.20441 1.25363 0.14447 0.35384 0.45018 1.13238 0.85928 0.96280 0.86074 1.34800 1.07741 1.00131 0.45601 0.19258 0.37020 1.17422 0.81370 0.74345 0.46108 0.92724 0.90728 0.81887 -0.11587 -0.05114 0.25739 1.17422 0.81370 0.74345 0.46108 0.92724 0.90728 0.81887 -0.11587 -0.05114 0.25739 1.17431 0.81370 0.75086 0.48475 0.90924 0.93582 0.77648 -0.16817 -0.09027 0.21026 1.17431 0.81370 0.75086 0.48474 0.90924 0.93582 0.77648 -0.16816 -0.09027 0.21026 1.17443 0.81360 0.77977 0.30832 0.93527 0.87924 0.72973 0.00664 0.08115 0.15743 1.17438 0.81367 0.77371 0.35000 0.80190 0.93828 0.81798 0.00859 -0.00982 0.19473 1.17438 0.81367 0.77371 0.35000 0.80189 0.93829 0.81798 0.00859 -0.00983 0.19473 1.17430 0.81377 0.75340 0.44385 0.92927 0.91852 0.77962 -0.25217 -0.17601 0.20773 1.17430 0.81377 0.75340 0.44385 0.92927 0.91852 0.77962 -0.25216 -0.17602 0.20773 1.17430 0.81402 0.74795 0.54896 0.91999 0.94600 0.78410 0.04260 0.17596 0.24046 1.17430 0.81402 0.74795 0.54896 0.91999 0.94600 0.78410 0.04260 0.17596 0.24046 1.17438 0.81393 0.75510 0.57512 0.95230 0.92738 0.74026 0.19759 0.08452 0.23653 1.17438 0.81393 0.75510 0.57512 0.95230 0.92738 0.74026 0.19758 0.08452 0.23653 1.17434 0.81393 0.75320 0.56229 0.97117 0.92373 0.73598 0.09727 0.10778 0.22321 1.17434 0.81393 0.75320 0.56229 0.97116 0.92373 0.73598 0.09726 0.10778 0.22322 1.17434 0.81396 0.75264 0.54560 0.92407 0.94468 0.76287 0.12285 0.15771 0.24854 1.17434 0.81396 0.75264 0.54560 0.92406 0.94468 0.76287 0.12285 0.15772 0.24854 1.17438 0.81404 0.75411 0.53583 0.92754 0.94537 0.74726 -0.03294 0.15989 0.24309 1.17438 0.81404 0.75411 0.53583 0.92754 0.94536 0.74726 -0.03294 0.15989 0.24309 1.17438 0.81410 0.75437 0.52804 0.93914 0.93172 0.75343 0.12553 -0.01529 0.23988 1.17438 0.81410 0.75437 0.52804 0.93914 0.93172 0.75343 0.12553 -0.01530 0.23988 0.51302 0.21603 0.51302 0.21603 0.51691 0.23254 0.51691 0.23254 0.50195 0.18102 0.50195 0.18102 0.51950 0.23551 0.51950 0.23551 0.51853 0.24643 0.51853 0.24643 0.51941 0.24699 0.51941 0.24699</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -2.2231 -0.0300</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2233</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.0534 -118.6981 -138.1400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0003 -0.0002 0.4408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5771 0.9324 -18.5095 -0.0003 -0.0002 0.4408</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0049 -15.7439 35.6837 -0.0017 -7.7488 8.7549 -0.0022 -6.3438 10.2488 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7186.7871 -1987.1884 -156.6763 0.0453 0.0197 0.0408 -7.9469 0.0342 -13.3526 -1482.1599 -1584.5600 -429.7258 1.9660 0.0074 0.0191</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000023"
                                 y3="-2.261675"
                                 z3="-0.117152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.00005"
                                 y3="1.914373"
                                 z3="-0.061788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.272166"
                                 y3="-0.149877"
                                 z3="-0.08913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.272192"
                                 y3="-0.14992"
                                 z3="-0.089149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.601075"
                                 y3="0.45967"
                                 z3="-0.080866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.601121"
                                 y3="0.459582"
                                 z3="-0.080904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000027"
                                 y3="0.634072"
                                 z3="-0.078957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.209928"
                                 y3="-1.560541"
                                 z3="-0.107786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.209906"
                                 y3="-1.560582"
                                 z3="-0.107803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.770773"
                                 y3="-0.401294"
                                 z3="-0.091734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.77079"
                                 y3="-0.401421"
                                 z3="-0.091788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.354479"
                                 y3="-2.407972"
                                 z3="-0.118663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.354429"
                                 y3="-2.408052"
                                 z3="-0.118695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.61408"
                                 y3="-1.829912"
                                 z3="-0.110603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.614049"
                                 y3="-1.830034"
                                 z3="-0.110653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.821922"
                                 y3="1.877696"
                                 z3="-0.062392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.822015"
                                 y3="1.877601"
                                 z3="-0.062436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.083443"
                                 y3="0.167972"
                                 z3="-0.083772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.083479"
                                 y3="0.167801"
                                 z3="-0.083846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.120489"
                                 y3="2.404612"
                                 z3="-0.055028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1206"
                                 y3="2.404474"
                                 z3="-0.055091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.263678"
                                 y3="1.553262"
                                 z3="-0.065596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.26376"
                                 y3="1.553085"
                                 z3="-0.065675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.200674"
                                 y3="-3.490423"
                                 z3="-0.132864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.200587"
                                 y3="-3.490498"
                                 z3="-0.132893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.51054"
                                 y3="-2.460333"
                                 z3="-0.118543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.510487"
                                 y3="-2.460485"
                                 z3="-0.118605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.951589"
                                 y3="2.534125"
                                 z3="-0.054254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.951704"
                                 y3="2.534059"
                                 z3="-0.054284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.947776"
                                 y3="-0.507099"
                                 z3="-0.092208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.94779"
                                 y3="-0.507299"
                                 z3="-0.092294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.256484"
                                 y3="3.491917"
                                 z3="-0.040956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.256631"
                                 y3="3.491774"
                                 z3="-0.041022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.271067"
                                 y3="1.983528"
                                 z3="-0.059589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.271164"
                                 y3="1.983318"
                                 z3="-0.059683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C21H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.176415 0.000000 2.465527 2.424955 0.000000 2.465527 2.424954 2.544358 0.000000 3.764639 2.980332 1.462058 3.920952 0.000000 3.764639 2.980328 3.920952 1.462058 5.202196 0.000000 2.895999 1.280416 1.494374 1.494374 2.606943 2.606941 0.000000 1.398408 3.679835 1.412160 2.855016 2.453012 4.313434 2.506222 0.000000 1.398408 3.679835 2.855017 1.412160 4.313435 2.453012 2.506222 2.419834 0.000000 4.204785 4.425191 2.511225 5.049227 1.452436 6.429795 3.910380 2.811057 5.113841 0.000000 4.204785 4.425187 5.049227 2.511225 6.429795 1.452436 3.910379 5.113841 2.811057 7.541563 0.000000 2.358998 4.922368 2.504250 4.272285 2.878473 5.725580 3.846987 1.424169 3.663745 2.456292 6.445611 0.000000 2.358998 4.922367 4.272285 2.504250 5.725581 2.878473 3.846987 3.663746 1.424169 6.445611 2.456292 4.708908 0.000000 3.639763 5.204228 2.882281 5.167058 2.503847 6.623549 4.374242 2.419198 4.831500 1.437310 7.521785 1.385934 5.996450 0.000000 3.639763 5.204226 5.167059 2.882281 6.623549 2.503847 4.374241 4.831500 2.419198 7.521786 1.437310 5.996450 1.385934 7.228130 0.000000 5.010040 2.822210 2.552158 4.568776 1.435240 5.605425 3.083872 3.797639 5.299005 2.468800 6.975607 4.311452 6.720522 3.791596 7.427740 0.000000 5.010040 2.822205 4.568774 2.552157 5.605424 1.435240 3.083870 5.299004 3.797638 6.975606 2.468800 6.720520 4.311452 7.427739 3.791596 5.643937 0.000000 5.634311 5.375156 3.824512 6.363583 2.499449 7.690096 5.104796 4.241751 6.526463 1.430814 8.872526 3.752859 7.871408 2.480179 8.924076 2.835153 8.088236 0.000000 5.634311 5.375152 6.363582 3.824511 7.690096 2.499449 5.104794 6.526463 4.241751 8.872526 1.430814 7.871407 3.752859 8.924075 2.480179 8.088237 2.835153 10.166923 0.000000 6.225459 4.149605 3.826162 5.967228 2.468215 6.997418 4.484867 4.919003 6.643693 2.827854 8.375408 5.126774 8.067859 4.265060 8.818073 1.401417 6.962482 2.435296 9.471916 0.000000 6.225458 4.149599 5.967226 3.826162 6.997417 2.468215 4.484865 6.643692 4.919003 8.375406 2.827854 8.067858 5.126774 8.818071 4.265060 6.962482 1.401417 9.471915 2.435297 8.241088 0.000000 6.500959 5.276101 4.339747 6.754183 2.878477 7.940494 5.343377 5.111794 7.183669 2.459621 9.243543 4.915041 8.586640 3.764182 9.500672 2.463217 8.092196 1.397084 10.439516 1.425409 9.422809 0.000000 6.500959 5.276096 6.754181 4.339746 7.940493 2.878477 5.343375 7.183668 5.111794 9.243542 2.459621 8.586639 4.915041 9.500671 3.764182 8.092196 2.463217 10.439516 1.397084 9.422810 1.425409 10.527438 0.000000 2.520503 5.836100 3.467462 4.818887 3.970675 6.217916 4.675195 2.169482 3.918797 3.465491 6.723244 1.093416 4.681953 2.180713 6.047180 5.404408 7.351738 4.657963 8.151313 6.200258 8.643747 5.901295 9.008844 0.000000 2.520503 5.836099 4.818888 3.467461 6.217917 3.970675 4.675195 3.918797 2.169482 6.723244 3.465491 4.681954 1.093416 6.047181 2.180714 7.351739 5.404407 8.151313 4.657964 8.643748 6.200258 9.008845 5.901295 4.401260 0.000000 4.514890 6.283843 3.978208 6.227267 3.489110 7.687850 5.470111 3.421079 5.790783 2.188062 8.533479 2.156696 6.865168 1.095962 8.149005 4.655435 8.519811 2.690244 9.947537 4.880970 9.907923 4.083989 10.566327 2.529184 6.789747 0.000000 4.514890 6.283841 6.227267 3.978207 7.687851 3.489110 5.470111 5.790783 3.421079 8.533479 2.188062 6.865168 2.156696 8.149005 1.095962 8.519812 4.655435 9.947537 2.690244 9.907924 4.880970 10.566328 4.083989 6.789747 2.529184 9.021027 0.000000 5.178056 2.047692 2.768880 4.195007 2.173915 5.003160 2.723897 4.161636 5.173446 3.453624 6.431521 4.958911 6.555231 4.670319 7.072864 1.090158 4.818546 3.925311 7.422436 2.172763 6.073573 3.454295 7.281747 6.030208 7.317297 5.612216 8.167539 0.000000 5.178055 2.047687 4.195004 2.768880 5.003158 2.173915 2.723895 5.173444 4.161636 6.431519 3.453624 6.555229 4.958911 7.072861 4.670319 4.818546 1.090158 7.422434 3.925311 6.073572 2.172764 7.281746 3.454295 7.317294 6.030208 8.167537 5.612217 3.903293 0.000000 6.201203 6.421922 4.689237 7.228798 3.483558 8.603386 6.056303 4.853575 7.234810 2.179573 9.719141 4.065193 8.517096 2.682593 9.652927 3.931807 9.088285 1.096751 11.051885 3.437794 10.480974 2.171126 11.399281 4.789849 8.677450 2.425173 10.639158 5.021952 8.464742 0.000000 6.201204 6.421918 7.228798 4.689237 8.603386 3.483558 6.056302 7.234810 4.853575 9.719141 2.179573 8.517096 4.065194 9.652927 2.682594 9.088286 3.931807 11.051885 1.096751 10.480975 3.437794 11.399282 2.171126 8.677450 4.789849 10.639158 2.425173 8.464744 5.021952 11.895566 0.000000 7.157310 4.539511 4.708623 6.620541 3.454923 7.498226 5.127046 5.900280 7.444033 3.923721 8.921759 6.199384 8.861142 5.360914 9.501227 2.159661 7.260277 3.425538 9.913955 1.095867 8.447382 2.184819 9.715695 7.279278 9.510853 5.958175 10.597023 2.496013 6.281661 4.342261 10.960089 0.000000 7.157309 4.539505 6.620539 4.708623 7.498225 3.454923 5.127044 7.444032 5.900279 8.921757 3.923721 8.861141 6.199384 9.501225 5.360915 7.260276 2.159661 9.913953 3.425538 8.447381 1.095867 9.715694 2.184819 9.510852 7.279278 10.597021 5.958175 6.281660 2.496013 10.960088 4.342261 8.513114 0.000000 7.573048 6.271499 5.435191 7.839211 3.973844 9.002144 6.414673 6.178825 8.278164 3.455413 10.321236 5.884592 9.679290 4.648065 10.595348 3.450770 9.093700 2.169626 11.498834 2.191420 10.400190 1.095444 11.542858 6.821848 10.086587 4.780254 11.661674 4.354432 8.241182 2.511733 12.470194 2.516771 10.635204 0.000000 7.573048 6.271493 7.839210 5.435190 9.002143 3.973844 6.414670 8.278163 6.178825 10.321235 3.455413 9.679289 5.884592 10.595347 4.648065 9.093700 3.450770 11.498833 2.169626 10.400190 2.191420 11.542858 1.095444 10.086587 6.821848 11.661673 4.780255 8.241182 4.354432 12.470194 2.511733 10.635205 2.516771 12.542231 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6338420 0.1602627 0.1279192</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= 246 246 246 247 247 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 69154 LenC2= 11344 LenP2D= 36879.</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= 254 RedAO= T EigKep= 2.92D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35.</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">-956.337111710176</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.267075349706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070036360469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.520142442157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253067092450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.538081746018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017939303861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.647244756819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109163010801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.653556277532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006311520714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656025215793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002468938261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656284001881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258786088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656299429770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015427889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656655753001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356323231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656667912443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012159442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656663301382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004611061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656668771729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005470347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656669022523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656669031267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656669031419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656669031433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.656669031465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-956.656669031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.529801396674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.647124429445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.027415024333e+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">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.20880943e-05 -8.74623515e-01 -1.18033426e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000010 0.000823576 0.000061349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001556 0.083082328 0.001141535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304521 0.011694371 0.000166283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000303967 0.011693628 0.000166164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006655041 0.007109145 0.000095096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006655239 0.007109245 0.000095346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000987 -0.076112622 -0.001062807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006113694 -0.025032729 -0.000359877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006112752 -0.025031572 -0.000359696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012863140 -0.006696118 -0.000082764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012863989 -0.006696502 -0.000083008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009362589 -0.000281234 -0.000021737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009362101 -0.000281373 -0.000021734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014636728 0.003292721 0.000047404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014635541 0.003292478 0.000047259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022304084 0.005662926 0.000076183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022302827 0.005663602 0.000076240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001810245 -0.015851668 -0.000215365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001811317 -0.015851149 -0.000215212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017464158 0.006673568 0.000094287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017463560 0.006672463 0.000094009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004843713 0.016748272 0.000225595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004844153 0.016747858 0.000225485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194173 -0.002453140 -0.000031687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194255 -0.002453060 -0.000031665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002218112 -0.001227556 -0.000019092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218658 -0.001227982 -0.000019106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003560 -0.004910424 -0.000062003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005002728 -0.004910138 -0.000061940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003570510 -0.003135848 -0.000036740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003570384 -0.003135984 -0.000036774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633428 0.003578878 0.000038958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000633201 0.003579100 0.000038976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005020828 0.000932598 0.000015575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005020927 0.000932343 0.000015463</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083082328</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013331622</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668234378883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668362007987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127629104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668181384089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000180623898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668417236504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235852415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668428469766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011233262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668779582439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351112672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668787822668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008240229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668782986904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004835764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668788192118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005205214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668788446945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668788451360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668788451714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668788451761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668788451747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-956.668788452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.518817004903e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.605157634602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.007093557711e+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">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.842008 -18.739600 -9.992398 -9.992380 -9.990522 -9.934926 -9.934915 -9.931638 -9.931632 -9.928029 -9.928023 -9.927192 -9.927189 -9.924047 -9.924038 -9.913431 -9.913427 -9.911954 -9.911952 -9.909678 -9.909674 -9.898994 -9.898991 -1.030007 -0.935731 -0.812112 -0.804069 -0.767332 -0.754286 -0.729707 -0.715113 -0.699279 -0.677040 -0.672806 -0.661448 -0.611093 -0.602228 -0.564870 -0.561814 -0.548517 -0.548274 -0.513599 -0.510621 -0.480107 -0.472387 -0.462104 -0.445654 -0.426427 -0.424880 -0.422277 -0.417907 -0.407604 -0.397373 -0.389864 -0.381614 -0.377661 -0.369214 -0.361523 -0.360009 -0.357130 -0.355958 -0.344872 -0.335099 -0.332617 -0.312798 -0.307378 -0.307343 -0.303967 -0.298527 -0.283947 -0.267112 -0.252051 -0.237009 -0.218857 -0.205732 -0.205026 -0.193618 -0.104848 -0.084256 -0.052917 -0.045713 -0.042871 -0.019268 0.009503 0.036920 0.052692 0.066988 0.092281 0.101179 0.102868 0.113276 0.120715 0.122679 0.124796 0.131014 0.132232 0.142625 0.146928 0.147068 0.157062 0.164196 0.180211 0.181075 0.185856 0.188514 0.200178 0.216064 0.218829 0.221813 0.230814 0.234956 0.238787 0.239198 0.239436 0.246308 0.247034 0.259656 0.273628 0.276571 0.278512 0.290061 0.294970 0.301202 0.303042 0.312379 0.315059 0.318621 0.327041 0.329723 0.334624 0.337183 0.341990 0.349741 0.350691 0.351202 0.352307 0.362951 0.364079 0.365453 0.372983 0.374707 0.374717 0.382478 0.382509 0.384011 0.397553 0.398697 0.404137 0.405464 0.406356 0.415648 0.415693 0.419226 0.433068 0.438319 0.444657 0.461660 0.464424 0.473180 0.479016 0.483984 0.495255 0.507343 0.525249 0.528691 0.537667 0.548871 0.555195 0.565736 0.575331 0.586327 0.587439 0.597814 0.612210 0.617050 0.627218 0.631681 0.648222 0.654705 0.659539 0.698306 0.699585 0.705176 0.712081 0.735443 0.761918 0.776738 0.793056 0.817790 0.820720 0.851452 0.852705 0.856012 0.911729 0.925317 0.926605 0.932456 0.947753 0.949077 0.963902 0.979238 0.983148 0.987414 1.000537 1.004963 1.018836 1.045043 1.051802 1.069896 1.084401 1.116084 1.121023 1.157911 1.162264 1.191373 1.195222 1.200705 1.205593 1.225610 1.229754 1.257396 1.261927 1.336751 1.349517 1.403292 1.406725 1.448314 1.455845 1.510086 1.768237 1.773275 22.230408 22.411184 22.456122 22.479553 22.537046 22.567998 22.569343 22.578890 22.589240 22.626495 22.627141 22.676951 22.680794 22.686856 22.702427 22.730523 22.742685 22.757471 22.769256 22.787820 22.798417 41.528759 41.583032</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T13:30:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.249304 -0.260702 0.063780 0.063780 0.203022 0.203022 0.134439 0.136577 0.136578 0.407704 0.407703 -0.394341 -0.394341 -0.457107 -0.457108 -0.362900 -0.362900 -0.447259 -0.447258 -0.268572 -0.268572 -0.245290 -0.245290 0.270952 0.270951 0.250553 0.250554 0.317035 0.317035 0.244992 0.244992 0.235038 0.235038 0.233600 0.233600</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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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13229 0.85934 0.94605 0.90596 0.99010 1.20756 1.25206 0.15254 0.36180 0.45268 1.13250 0.85920 0.96666 0.88512 1.34372 1.03445 1.00022 0.46819 0.22071 0.38727 1.17428 0.81376 0.74188 0.49403 0.91567 0.89421 0.81220 -0.12441 -0.06268 0.25949 1.17428 0.81376 0.74188 0.49403 0.91567 0.89421 0.81220 -0.12441 -0.06268 0.25949 1.17436 0.81374 0.74925 0.51271 0.89542 0.92858 0.77155 -0.18296 -0.09171 0.21322 1.17436 0.81374 0.74925 0.51271 0.89542 0.92858 0.77155 -0.18295 -0.09171 0.21322 1.17452 0.81365 0.77566 0.37272 0.91968 0.85819 0.71928 0.00889 0.06874 0.17481 1.17442 0.81370 0.77258 0.36851 0.79485 0.92813 0.81426 -0.00143 -0.00521 0.19857 1.17442 0.81370 0.77258 0.36851 0.79484 0.92813 0.81426 -0.00142 -0.00521 0.19857 1.17434 0.81380 0.75276 0.45882 0.92174 0.91346 0.77579 -0.25557 -0.17899 0.21069 1.17434 0.81380 0.75276 0.45882 0.92174 0.91346 0.77579 -0.25556 -0.17900 0.21069 1.17431 0.81404 0.74733 0.55631 0.91279 0.94364 0.78360 0.04359 0.17039 0.24415 1.17431 0.81404 0.74733 0.55631 0.91279 0.94364 0.78360 0.04359 0.17039 0.24415 1.17440 0.81395 0.75482 0.58870 0.94491 0.92457 0.73665 0.20108 0.08268 0.23893 1.17440 0.81395 0.75482 0.58870 0.94491 0.92457 0.73665 0.20108 0.08268 0.23893 1.17438 0.81394 0.75432 0.57832 0.96344 0.92045 0.72995 0.10586 0.11070 0.22607 1.17438 0.81394 0.75432 0.57832 0.96343 0.92045 0.72995 0.10585 0.11071 0.22607 1.17438 0.81399 0.75196 0.56468 0.91964 0.93623 0.75842 0.11701 0.15678 0.25177 1.17438 0.81399 0.75196 0.56468 0.91964 0.93623 0.75842 0.11701 0.15678 0.25177 1.17442 0.81407 0.75473 0.54279 0.91775 0.94133 0.74209 -0.03228 0.15334 0.24664 1.17442 0.81407 0.75473 0.54279 0.91775 0.94133 0.74209 -0.03228 0.15334 0.24664 1.17441 0.81413 0.75428 0.53882 0.93571 0.92158 0.74956 0.11997 -0.00710 0.24316 1.17441 0.81413 0.75428 0.53882 0.93571 0.92158 0.74956 0.11998 -0.00710 0.24316 0.51084 0.22280 0.51084 0.22280 0.51489 0.23638 0.51489 0.23638 0.50489 0.17242 0.50489 0.17242 0.51620 0.24119 0.51620 0.24119 0.51570 0.25307 0.51570 0.25307 0.51577 0.25321 0.51577 0.25321</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.260382 -0.298023 0.081568 0.081567 0.215841 0.215841 0.113856 0.141616 0.141617 0.413179 0.413179 -0.390159 -0.390159 -0.460698 -0.460698 -0.377432 -0.377432 -0.444856 -0.444856 -0.254883 -0.254884 -0.244528 -0.244528 0.266358 0.266358 0.248726 0.248726 0.322686 0.322686 0.242607 0.242607 0.231228 0.231228 0.231021 0.231021</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">-1.88764377e-05 -9.68203888e-01 -1.25142473e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -2.4609 -0.0318</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4611</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2557 -118.9248 -139.0832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.0003 0.4739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.8322 0.1631 -19.9953 -0.0004 -0.0003 0.4739</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0051 -17.6137 35.9310 -0.0019 -7.2180 8.5878 -0.0022 -6.9696 10.2686 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7325.9097 -2014.3949 -158.8088 0.0465 0.0181 0.0422 -7.8583 0.0352 -13.4597 -1513.5460 -1641.4030 -436.9878 2.2570 0.0078 0.0201</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">-956.6687885</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.981E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.299E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.7447646,0.1212644,-14.866029,-0.0002797,-0.0002094,0.352339</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000189 -0.9682039 -0.0125142</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="-0.00002296"
                        y3="-2.26167502"
                        z3="-0.11715157">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000032 0.000613281 0.000004196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000394 0.000185923 -0.000016484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000290436 0.000520849 -0.000007283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000290437 0.000520741 -0.000007254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000079573 -0.000293766 -0.000005315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000079524 -0.000293719 -0.000005334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000102 -0.001446287 0.000032863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000337768 0.000291263 0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000337692 0.000291192 0.000003021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000139883 -0.000107748 -0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000139907 -0.000107757 -0.000001370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000258344 -0.000358519 -0.000004084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000258287 -0.000358474 -0.000004089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000086978 0.000004643 -0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000086958 0.000004666 -0.000000812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000580300 -0.000107932 -0.000001599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000580441 -0.000107789 -0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000113162 0.000242919 0.000004655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000113181 0.000242884 0.000004649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000232519 0.000075182 0.000001539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000232432 0.000075156 0.000001536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000072335 -0.000201120 -0.000002493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000072363 -0.000201097 -0.000002494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000151233 0.000163330 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000151250 0.000163314 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012929 0.000030365 -0.000001655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012947 0.000030372 -0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000104837 0.000068009 0.000002319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000104673 0.000067950 0.000002302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000058604 0.000157201 0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000058590 0.000157214 0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000021331 -0.000084039 0.000001831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000021330 -0.000084041 0.000001837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000088984 -0.000077087 0.000000062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000088980 -0.000077080 0.000000067</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00004989"
                        y3="1.91437289"
                        z3="-0.06178813"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.27216612"
                        y3="-0.14987674"
                        z3="-0.08913045"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.27219212"
                        y3="-0.14992035"
                        z3="-0.08914887"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6010751"
                        y3="0.45966982"
                        z3="-0.08086616"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60112135"
                        y3="0.45958168"
                        z3="-0.08090419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00002675"
                        y3="0.634072"
                        z3="-0.07895707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.20992779"
                        y3="-1.56054101"
                        z3="-0.10778639"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20990587"
                        y3="-1.56058225"
                        z3="-0.10780305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.77077282"
                        y3="-0.40129368"
                        z3="-0.09173358"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.77079015"
                        y3="-0.40142086"
                        z3="-0.09178767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35447943"
                        y3="-2.40797232"
                        z3="-0.11866317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.35442888"
                        y3="-2.40805214"
                        z3="-0.11869501"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.61408045"
                        y3="-1.82991226"
                        z3="-0.11060262"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61404943"
                        y3="-1.83003433"
                        z3="-0.11065271"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82192195"
                        y3="1.87769604"
                        z3="-0.06239249"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82201528"
                        y3="1.87760058"
                        z3="-0.06243551"/>
                  <atom elementType="C"
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                        x3="-5.0834432"
                        y3="0.16797167"
                        z3="-0.08377183"/>
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                        x3="5.08347946"
                        y3="0.167801"
                        z3="-0.08384585"/>
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                        x3="-4.12048875"
                        y3="2.40461233"
                        z3="-0.0550283"/>
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                        x3="4.12059962"
                        y3="2.40447375"
                        z3="-0.05509126"/>
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                        id="a22"
                        x3="-5.26367797"
                        y3="1.55326185"
                        z3="-0.06559585"/>
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                        x3="5.26376043"
                        y3="1.55308528"
                        z3="-0.06567454"/>
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                        x3="-2.20067377"
                        y3="-3.49042335"
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                        x3="2.20058659"
                        y3="-3.49049799"
                        z3="-0.13289294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.51053964"
                        y3="-2.46033272"
                        z3="-0.11854326"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51048738"
                        y3="-2.46048494"
                        z3="-0.11860514"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.95158887"
                        y3="2.5341252"
                        z3="-0.05425377"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.95170395"
                        y3="2.53405861"
                        z3="-0.0542843"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.94777602"
                        y3="-0.5070995"
                        z3="-0.09220777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.94778969"
                        y3="-0.50729896"
                        z3="-0.09229363"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.25648351"
                        y3="3.49191733"
                        z3="-0.04095566"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.25663067"
                        y3="3.49177425"
                        z3="-0.04102213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.27106716"
                        y3="1.98352761"
                        z3="-0.0595888"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.27116401"
                        y3="1.98331752"
                        z3="-0.05968309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277507</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H12O2)]</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="-0.00002"
                        y3="-2.26168"
                        z3="-0.11715"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00005"
                        y3="1.91437"
                        z3="-0.06179"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.27217"
                        y3="-0.14988"
                        z3="-0.08913"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.27219"
                        y3="-0.14992"
                        z3="-0.08915"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.60108"
                        y3="0.45967"
                        z3="-0.08087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60112"
                        y3="0.45958"
                        z3="-0.0809"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00003"
                        y3="0.63407"
                        z3="-0.07896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.20993"
                        y3="-1.56054"
                        z3="-0.10779"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20991"
                        y3="-1.56058"
                        z3="-0.1078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.77077"
                        y3="-0.40129"
                        z3="-0.09173"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.77079"
                        y3="-0.40142"
                        z3="-0.09179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35448"
                        y3="-2.40797"
                        z3="-0.11866"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.35443"
                        y3="-2.40805"
                        z3="-0.1187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.61408"
                        y3="-1.82991"
                        z3="-0.1106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61405"
                        y3="-1.83003"
                        z3="-0.11065"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82192"
                        y3="1.8777"
                        z3="-0.06239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82202"
                        y3="1.8776"
                        z3="-0.06244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.08344"
                        y3="0.16797"
                        z3="-0.08377"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.08348"
                        y3="0.1678"
                        z3="-0.08385"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.12049"
                        y3="2.40461"
                        z3="-0.05503"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1206"
                        y3="2.40447"
                        z3="-0.05509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.26368"
                        y3="1.55326"
                        z3="-0.0656"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.26376"
                        y3="1.55309"
                        z3="-0.06568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20067"
                        y3="-3.49042"
                        z3="-0.13286"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.20059"
                        y3="-3.4905"
                        z3="-0.13289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.51054"
                        y3="-2.46033"
                        z3="-0.11854"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51049"
                        y3="-2.46049"
                        z3="-0.11861"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.95159"
                        y3="2.53413"
                        z3="-0.05425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.9517"
                        y3="2.53406"
                        z3="-0.05428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.94778"
                        y3="-0.5071"
                        z3="-0.09221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.94779"
                        y3="-0.5073"
                        z3="-0.09229"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.25648"
                        y3="3.49192"
                        z3="-0.04096"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.25663"
                        y3="3.49177"
                        z3="-0.04102"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.27107"
                        y3="1.98353"
                        z3="-0.05959"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.27116"
                        y3="1.98332"
                        z3="-0.05968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C21H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-2844.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=000277507-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277507</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001446 0.000230 0.004852 0.001703</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.147555e-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">1689.5136355501</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.000023"
                                 y3="-2.261675"
                                 z3="-0.117152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.00005"
                                 y3="1.914373"
                                 z3="-0.061788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.272166"
                                 y3="-0.149877"
                                 z3="-0.08913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.272192"
                                 y3="-0.14992"
                                 z3="-0.089149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.601075"
                                 y3="0.45967"
                                 z3="-0.080866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.601121"
                                 y3="0.459582"
                                 z3="-0.080904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000027"
                                 y3="0.634072"
                                 z3="-0.078957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.209928"
                                 y3="-1.560541"
                                 z3="-0.107786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.209906"
                                 y3="-1.560582"
                                 z3="-0.107803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.770773"
                                 y3="-0.401294"
                                 z3="-0.091734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.77079"
                                 y3="-0.401421"
                                 z3="-0.091788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.354479"
                                 y3="-2.407972"
                                 z3="-0.118663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.354429"
                                 y3="-2.408052"
                                 z3="-0.118695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.61408"
                                 y3="-1.829912"
                                 z3="-0.110603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.614049"
                                 y3="-1.830034"
                                 z3="-0.110653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.821922"
                                 y3="1.877696"
                                 z3="-0.062392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.822015"
                                 y3="1.877601"
                                 z3="-0.062436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.083443"
                                 y3="0.167972"
                                 z3="-0.083772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.083479"
                                 y3="0.167801"
                                 z3="-0.083846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.120489"
                                 y3="2.404612"
                                 z3="-0.055028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1206"
                                 y3="2.404474"
                                 z3="-0.055091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.263678"
                                 y3="1.553262"
                                 z3="-0.065596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.26376"
                                 y3="1.553085"
                                 z3="-0.065675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.200674"
                                 y3="-3.490423"
                                 z3="-0.132864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.200587"
                                 y3="-3.490498"
                                 z3="-0.132893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.51054"
                                 y3="-2.460333"
                                 z3="-0.118543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.510487"
                                 y3="-2.460485"
                                 z3="-0.118605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.951589"
                                 y3="2.534125"
                                 z3="-0.054254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.951704"
                                 y3="2.534059"
                                 z3="-0.054284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.947776"
                                 y3="-0.507099"
                                 z3="-0.092208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.94779"
                                 y3="-0.507299"
                                 z3="-0.092294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.256484"
                                 y3="3.491917"
                                 z3="-0.040956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.256631"
                                 y3="3.491774"
                                 z3="-0.041022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.271067"
                                 y3="1.983528"
                                 z3="-0.059589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.271164"
                                 y3="1.983318"
                                 z3="-0.059683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C21H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.176415 0.000000 2.465527 2.424956 0.000000 2.465527 2.424954 2.544358 0.000000 3.764639 2.980332 1.462058 3.920952 0.000000 3.764639 2.980328 3.920951 1.462058 5.202196 0.000000 2.895999 1.280416 1.494374 1.494373 2.606943 2.606941 0.000000 1.398409 3.679836 1.412160 2.855016 2.453012 4.313434 2.506222 0.000000 1.398409 3.679834 2.855016 1.412160 4.313435 2.453011 2.506221 2.419834 0.000000 4.204785 4.425191 2.511226 5.049227 1.452436 6.429795 3.910381 2.811056 5.113841 0.000000 4.204785 4.425187 5.049226 2.511225 6.429795 1.452436 3.910379 5.113841 2.811056 7.541563 0.000000 2.358997 4.922368 2.504250 4.272284 2.878473 5.725580 3.846987 1.424168 3.663745 2.456292 6.445610 0.000000 2.358998 4.922367 4.272285 2.504250 5.725581 2.878474 3.846987 3.663746 1.424169 6.445611 2.456292 4.708908 0.000000 3.639762 5.204228 2.882280 5.167058 2.503847 6.623548 4.374241 2.419197 4.831499 1.437309 7.521785 1.385934 5.996450 0.000000 3.639763 5.204225 5.167058 2.882280 6.623549 2.503847 4.374240 4.831500 2.419197 7.521785 1.437310 5.996449 1.385934 7.228129 0.000000 5.010040 2.822210 2.552158 4.568776 1.435240 5.605425 3.083873 3.797639 5.299005 2.468800 6.975607 4.311452 6.720522 3.791595 7.427739 0.000000 5.010040 2.822205 4.568774 2.552157 5.605424 1.435240 3.083870 5.299004 3.797638 6.975606 2.468801 6.720520 4.311453 7.427738 3.791596 5.643937 0.000000 5.634311 5.375156 3.824512 6.363582 2.499449 7.690095 5.104796 4.241751 6.526463 1.430814 8.872526 3.752859 7.871408 2.480179 8.924075 2.835153 8.088235 0.000000 5.634311 5.375151 6.363582 3.824511 7.690095 2.499449 5.104794 6.526462 4.241751 8.872526 1.430814 7.871406 3.752859 8.924075 2.480179 8.088236 2.835153 10.166922 0.000000 6.225459 4.149605 3.826163 5.967228 2.468215 6.997418 4.484868 4.919003 6.643693 2.827854 8.375408 5.126773 8.067859 4.265059 8.818072 1.401417 6.962482 2.435296 9.471915 0.000000 6.225458 4.149600 5.967227 3.826162 6.997417 2.468215 4.484865 6.643692 4.919003 8.375407 2.827854 8.067858 5.126774 8.818071 4.265060 6.962482 1.401418 9.471915 2.435296 8.241089 0.000000 6.500959 5.276102 4.339747 6.754182 2.878477 7.940493 5.343377 5.111794 7.183669 2.459621 9.243543 4.915041 8.586640 3.764182 9.500671 2.463217 8.092196 1.397084 10.439516 1.425409 9.422810 0.000000 6.500958 5.276096 6.754181 4.339746 7.940492 2.878477 5.343374 7.183667 5.111793 9.243542 2.459621 8.586638 4.915041 9.500670 3.764182 8.092196 2.463217 10.439515 1.397084 9.422810 1.425409 10.527438 0.000000 2.520503 5.836100 3.467461 4.818887 3.970675 6.217916 4.675195 2.169482 3.918797 3.465490 6.723243 1.093416 4.681954 2.180713 6.047180 5.404407 7.351738 4.657963 8.151312 6.200257 8.643747 5.901295 9.008844 0.000000 2.520504 5.836099 4.818888 3.467462 6.217917 3.970675 4.675195 3.918798 2.169482 6.723244 3.465490 4.681954 1.093416 6.047181 2.180713 7.351740 5.404408 8.151313 4.657963 8.643748 6.200258 9.008845 5.901294 4.401261 0.000000 4.514890 6.283844 3.978208 6.227268 3.489111 7.687850 5.470112 3.421079 5.790783 2.188062 8.533479 2.156697 6.865168 1.095963 8.149005 4.655435 8.519811 2.690244 9.947537 4.880970 9.907924 4.083989 10.566327 2.529184 6.789748 0.000000 4.514890 6.283841 6.227267 3.978207 7.687850 3.489110 5.470110 5.790783 3.421078 8.533479 2.188062 6.865167 2.156695 8.149005 1.095962 8.519812 4.655436 9.947537 2.690244 9.907924 4.880970 10.566327 4.083989 6.789747 2.529183 9.021027 0.000000 5.178056 2.047692 2.768880 4.195006 2.173914 5.003160 2.723897 4.161636 5.173446 3.453624 6.431521 4.958910 6.555231 4.670318 7.072863 1.090158 4.818546 3.925310 7.422435 2.172764 6.073573 3.454295 7.281746 6.030207 7.317297 5.612216 8.167539 0.000000 5.178055 2.047687 4.195005 2.768880 5.003158 2.173915 2.723895 5.173445 4.161636 6.431519 3.453625 6.555229 4.958911 7.072861 4.670319 4.818546 1.090158 7.422434 3.925311 6.073573 2.172764 7.281746 3.454295 7.317295 6.030208 8.167538 5.612217 3.903293 0.000000 6.201204 6.421922 4.689237 7.228798 3.483558 8.603385 6.056303 4.853575 7.234810 2.179573 9.719141 4.065194 8.517096 2.682594 9.652927 3.931806 9.088284 1.096751 11.051884 3.437793 10.480975 2.171125 11.399281 4.789848 8.677450 2.425173 10.639158 5.021951 8.464742 0.000000 6.201204 6.421918 7.228798 4.689237 8.603386 3.483559 6.056302 7.234811 4.853575 9.719141 2.179573 8.517096 4.065194 9.652927 2.682594 9.088286 3.931807 11.051885 1.096752 10.480976 3.437794 11.399282 2.171126 8.677450 4.789849 10.639159 2.425174 8.464744 5.021952 11.895566 0.000000 7.157310 4.539511 4.708624 6.620541 3.454923 7.498226 5.127047 5.900280 7.444033 3.923721 8.921759 6.199383 8.861143 5.360914 9.501227 2.159661 7.260277 3.425537 9.913955 1.095867 8.447382 2.184818 9.715695 7.279277 9.510854 5.958175 10.597023 2.496013 6.281661 4.342260 10.960090 0.000000 7.157309 4.539505 6.620539 4.708623 7.498225 3.454923 5.127044 7.444032 5.900279 8.921758 3.923721 8.861140 6.199383 9.501225 5.360914 7.260277 2.159661 9.913953 3.425538 8.447382 1.095867 9.715694 2.184818 9.510852 7.279277 10.597022 5.958175 6.281661 2.496013 10.960088 4.342261 8.513115 0.000000 7.573048 6.271499 5.435191 7.839211 3.973844 9.002143 6.414673 6.178825 8.278164 3.455413 10.321236 5.884592 9.679290 4.648065 10.595347 3.450769 9.093699 2.169627 11.498833 2.191419 10.400190 1.095444 11.542857 6.821848 10.086588 4.780254 11.661674 4.354432 8.241182 2.511733 12.470195 2.516770 10.635205 0.000000 7.573048 6.271493 7.839210 5.435190 9.002143 3.973844 6.414670 8.278163 6.178825 10.321235 3.455413 9.679288 5.884592 10.595346 4.648065 9.093700 3.450770 11.498833 2.169627 10.400190 2.191419 11.542858 1.095445 10.086587 6.821849 11.661674 4.780255 8.241182 4.354432 12.470194 2.511734 10.635205 2.516770 12.542231 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H12O2</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="0.0000"
                                 y3="2.297502"
                                 z3="-0.000507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.000002"
                                 y3="-1.878913"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.272179"
                                 y3="0.18554"
                                 z3="-0.000377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.272179"
                                 y3="0.18554"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.601098"
                                 y3="-0.424041"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.601098"
                                 y3="-0.42404"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000001"
                                 y3="-0.598497"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.209917"
                                 y3="1.596326"
                                 z3="-0.000407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.209917"
                                 y3="1.596326"
                                 z3="-0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.770782"
                                 y3="0.437012"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.770781"
                                 y3="0.437011"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.354454"
                                 y3="2.443846"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.354454"
                                 y3="2.443847"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.614064"
                                 y3="1.865751"
                                 z3="0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.614065"
                                 y3="1.865752"
                                 z3="0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.821969"
                                 y3="-1.842183"
                                 z3="-0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.821968"
                                 y3="-1.842183"
                                 z3="-0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.083461"
                                 y3="-0.132288"
                                 z3="0.000757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.083461"
                                 y3="-0.132288"
                                 z3="0.000757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.120545"
                                 y3="-2.369129"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.120544"
                                 y3="-2.369129"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.26372"
                                 y3="-1.517694"
                                 z3="0.000641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.263718"
                                 y3="-1.517694"
                                 z3="0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.20063"
                                 y3="3.526388"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.200631"
                                 y3="3.526388"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.510514"
                                 y3="2.496238"
                                 z3="0.000693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.510513"
                                 y3="2.496237"
                                 z3="0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.951647"
                                 y3="-2.498677"
                                 z3="-0.000945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.951646"
                                 y3="-2.498677"
                                 z3="-0.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.947783"
                                 y3="0.54285"
                                 z3="0.001228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.947783"
                                 y3="0.54285"
                                 z3="0.001229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.256559"
                                 y3="-3.456522"
                                 z3="-0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.256556"
                                 y3="-3.456523"
                                 z3="-0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.271116"
                                 y3="-1.947985"
                                 z3="0.000959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.271115"
                                 y3="-1.947986"
                                 z3="0.000957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C21H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6338421 0.1602627 0.1279192</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= 13203 NPrTT= 69154 LenC2= 11344 LenP2D= 36879.</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= 254 RedAO= T EigKep= 2.92D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35.</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">-956.358376767767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.722622679090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.635754088677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.345044832689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.622422153600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.612779879594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267735046905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.637132757854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024352878260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.666260397376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029127639522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668183208748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001922811372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668394096905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210888157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668434628615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040531710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668440903033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006274418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668774894724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333991691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668770769731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004124993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668773015703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002245972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668786515649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013499945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668787489509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000973860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668787511754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668787512389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668787512559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.668787512570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-956.668787513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.518817107657e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.605157744926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.007093611098e+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">IVT=      215632 IEndB=      215632 NGot=   402653184 MDV=   402518963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518963 LenY=   402454006</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">Fock matrices will be formed incrementally for  20 cycles.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652576 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.23D+03 2.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 4.60D+02 4.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.08D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.77D-03 3.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.92D-07 5.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.96D-11 1.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.21D-14 1.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 108 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 260.38 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">421.468 0.000 273.933 0.000 0.006 85.730</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">773.337 0.000 727.189 0.000 0.011 131.694</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">PT4566S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T13:50:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.84201 -18.73960 -9.99240 -9.99238 -9.99052 -9.93493 -9.93491 -9.93164 -9.93163 -9.92803 -9.92802 -9.92719 -9.92719 -9.92405 -9.92404 -9.91343 -9.91343 -9.91195 -9.91195 -9.90968 -9.90967 -9.89899 -9.89899 -1.03001 -0.93573 -0.81211 -0.80407 -0.76733 -0.75429 -0.72971 -0.71511 -0.69928 -0.67704 -0.67281 -0.66145 -0.61109 -0.60223 -0.56487 -0.56181 -0.54852 -0.54827 -0.51360 -0.51062 -0.48011 -0.47239 -0.46210 -0.44565 -0.42643 -0.42488 -0.42228 -0.41791 -0.40760 -0.39737 -0.38986 -0.38161 -0.37766 -0.36921 -0.36152 -0.36001 -0.35713 -0.35596 -0.34487 -0.33510 -0.33262 -0.31280 -0.30738 -0.30734 -0.30397 -0.29853 -0.28395 -0.26711 -0.25205 -0.23701 -0.21886 -0.20573 -0.20503 -0.19362</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.10485 -0.08426 -0.05292 -0.04571 -0.04287 -0.01927 0.00950 0.03692 0.05269 0.06699 0.09228 0.10118 0.10287 0.11328 0.12071 0.12268 0.12480 0.13101 0.13223 0.14262 0.14693 0.14707 0.15706 0.16420 0.18021 0.18107 0.18586 0.18851 0.20018 0.21607 0.21883 0.22181 0.23081 0.23496 0.23879 0.23920 0.23944 0.24631 0.24703 0.25966 0.27363 0.27657 0.27851 0.29006 0.29497 0.30120 0.30304 0.31238 0.31506 0.31862 0.32704 0.32972 0.33462 0.33718 0.34199 0.34974 0.35069 0.35120 0.35231 0.36295 0.36408 0.36545 0.37298 0.37471 0.37472 0.38248 0.38251 0.38401 0.39755 0.39870 0.40414 0.40546 0.40636 0.41565 0.41569 0.41923 0.43307 0.43832 0.44466 0.46166 0.46442 0.47318 0.47902 0.48398 0.49526 0.50734 0.52525 0.52869 0.53767 0.54887 0.55519 0.56574 0.57533 0.58633 0.58744 0.59781 0.61221 0.61705 0.62722 0.63168 0.64822 0.65470 0.65954 0.69831 0.69959 0.70518 0.71208 0.73544 0.76192 0.77674 0.79306 0.81779 0.82072 0.85145 0.85270 0.85601 0.91173 0.92532 0.92660 0.93246 0.94775 0.94908 0.96390 0.97924 0.98315 0.98741 1.00054 1.00496 1.01884 1.04504 1.05180 1.06990 1.08440 1.11608 1.12102 1.15791 1.16226 1.19137 1.19522 1.20070 1.20559 1.22561 1.22975 1.25740 1.26193 1.33675 1.34952 1.40329 1.40673 1.44831 1.45585 1.51009 1.76824 1.77327 22.23041 22.41118 22.45612 22.47955 22.53705 22.56800 22.56934 22.57889 22.58924 22.62650 22.62714 22.67695 22.68079 22.68686 22.70243 22.73052 22.74269 22.75747 22.76926 22.78782 22.79842 41.52876 41.58303</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.260382 -0.298023 0.081570 0.081570 0.215843 0.215842 0.113857 0.141614 0.141613 0.413184 0.413184 -0.390159 -0.390159 -0.460701 -0.460701 -0.377435 -0.377434 -0.444859 -0.444859 -0.254884 -0.254885 -0.244527 -0.244526 0.266358 0.266358 0.248726 0.248727 0.322687 0.322687 0.242608 0.242607 0.231228 0.231228 0.231021 0.231021</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.260382 -0.298023 0.081570 0.081570 0.215843 0.215842 0.113857 0.141614 0.141613 0.413184 0.413184 -0.123801 -0.123801 -0.211975 -0.211974 -0.054748 -0.054747 -0.202251 -0.202251 -0.023656 -0.023657 -0.013506 -0.013505</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">2.17586980e-06 9.68284307e-01 2.62102804e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.21467595e+02 1.24861120e-05 2.73933382e+02 -8.17383655e-06 6.44454994e-03 8.57301583e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2800 -0.0013 -0.0004 0.0012 5.3046 8.0743 32.7412 48.4186 97.0432</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">296.08373</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 0.0 0.0 1.0 1.0E-5 0.0 -1.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03042 0.00769 0.00614</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.63384 0.16026 0.12792</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">691173.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="99">47.09 69.66 139.62 166.28 187.57 231.53 290.10 297.57 373.75 403.64 451.40 474.15 537.38 542.69 585.14 596.87 611.39 710.31 717.13 741.80 751.65 776.87 777.75 783.80 792.49 839.75 882.45 930.77 944.78 956.52 1042.02 1050.57 1073.02 1098.19 1105.89 1109.46 1137.07 1177.35 1190.42 1205.69 1208.56 1270.80 1293.91 1294.83 1363.46 1394.34 1395.32 1420.80 1421.51 1433.40 1466.07 1467.67 1481.40 1496.93 1497.81 1577.16 1649.59 1654.55 1668.74 1689.78 1690.45 1716.10 1759.08 1776.36 1778.95 1789.36 1833.73 1845.31 1923.66 1963.65 2011.08 2011.70 2046.54 2048.30 2053.58 2058.92 2071.56 2089.77 2178.90 2190.28 2207.85 2249.89 2283.33 2301.81 2313.43 2333.82 2340.88 4490.10 4490.13 4511.14 4511.20 4514.16 4514.32 4543.48 4543.66 4564.30 4564.89 4596.79 4597.28</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.263254</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.279103</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.280048</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.219960</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-956.405533</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-956.389684</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-956.388740</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-956.448828</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">175.140</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">67.152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">126.465</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.954</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.469</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">173.363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">61.190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.043</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.657</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.881</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.513</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.173</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.941</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.539</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.118</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.072</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.530</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.343</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.262</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.527</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.065</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.519</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.050</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.456</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.938</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.438</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.910</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.416</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.264</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.674</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.254</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.662</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.215</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.620</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.200</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.604</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.565</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.160</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.151</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.555</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.138</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.067</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.479</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.427</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.820267e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.913955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.853577</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.538002e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.730784</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.893033</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.200252e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.301577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.115088</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.761367e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.881594</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.845456</scalar>
                     </list>
                  </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">0.0000 2.4611 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4611</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2557 -118.7461 -139.0920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 0.0000 0.0062</array>
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                        x3="4.510487"
                        y3="-2.460485"
                        z3="-0.118605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.951589"
                        y3="2.534125"
                        z3="-0.054254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.951704"
                        y3="2.534059"
                        z3="-0.054284"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.947776"
                        y3="-0.507099"
                        z3="-0.092208"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.94779"
                        y3="-0.507299"
                        z3="-0.092294"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.256484"
                        y3="3.491917"
                        z3="-0.040956"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.256631"
                        y3="3.491774"
                        z3="-0.041022"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.271067"
                        y3="1.983528"
                        z3="-0.059589"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.271164"
                        y3="1.983318"
                        z3="-0.059683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H12O2/c22-21-19-15-7-3-1-5-13(15)9-11-17(19)23-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,10,11,5,6,8,9,3,4,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s3;s1s4;s5;s6;s8;s9;s10s12;s11s13;s5;s6;s10;s11;s16;s17;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
