<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.56359"
                        y3="-1.52885"
                        z3="-0.62932"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.56367"
                        y3="1.52916"
                        z3="0.6294"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.64783"
                        y3="0.31782"
                        z3="0.0482"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.64812"
                        y3="-0.31771"
                        z3="-0.0481"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.83901"
                        y3="-0.46552"
                        z3="0.01167"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.83928"
                        y3="0.46561"
                        z3="-0.01153"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.73016"
                        y3="1.73103"
                        z3="0.1766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73045"
                        y3="-1.73094"
                        z3="-0.17654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.08727"
                        y3="0.17881"
                        z3="0.12934"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.08758"
                        y3="-0.17874"
                        z3="-0.12918"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.70945"
                        y3="-1.90665"
                        z3="-0.13901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70973"
                        y3="1.90674"
                        z3="0.13912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.49821"
                        y3="2.50411"
                        z3="0.22375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.49794"
                        y3="-2.50402"
                        z3="-0.22369"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.99008"
                        y3="2.34632"
                        z3="0.26204"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.99034"
                        y3="-2.34622"
                        z3="-0.26201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.14928"
                        y3="1.57519"
                        z3="0.24319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.14957"
                        y3="-1.57508"
                        z3="-0.2431"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.36742"
                        y3="-0.6030"
                        z3="0.12773"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.36773"
                        y3="0.60308"
                        z3="-0.12744"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.40038"
                        y3="-0.18386"
                        z3="1.1354"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.4010"
                        y3="0.18367"
                        z3="-1.13467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.63168"
                        y3="-2.49594"
                        z3="-0.2055"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.63195"
                        y3="2.49605"
                        z3="0.20561"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4101"
                        y3="3.58545"
                        z3="0.33795"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.40982"
                        y3="-3.58536"
                        z3="-0.33793"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.05941"
                        y3="3.43027"
                        z3="0.34699"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.05971"
                        y3="-3.43016"
                        z3="-0.34704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.11869"
                        y3="2.0713"
                        z3="0.31296"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.11894"
                        y3="-2.07125"
                        z3="-0.31291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.96003"
                        y3="0.09462"
                        z3="2.10111"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.98393"
                        y3="0.67481"
                        z3="0.77622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.12122"
                        y3="-0.99618"
                        z3="1.31695"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.98391"
                        y3="-0.67541"
                        z3="-0.77546"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.96097"
                        y3="-0.09429"
                        z3="-2.10067"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.12235"
                        y3="0.99567"
                        z3="-1.31564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <formula concise="C 20 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/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-21546.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=000186347.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186347</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 20 4 5 7 6 8 9 11 10 12 13 15 14 16 17 19 18 20 14 23 13 24 25 26 17 27 18 28 29 30 21 22 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2119 1.212 1.4466 1.4261 1.4214 1.4261 1.4214 1.4097 1.4548 1.4097 1.4548 1.4522 1.4047 1.4522 1.4047 1.4024 1.5 1.4024 1.5 1.3534 1.0964 1.3534 1.0964 1.0909 1.0909 1.3924 1.0895 1.3924 1.0895 1.0912 1.0912 1.5027 1.5027 1.0973 1.0986 1.1011 1.0986 1.0973 1.1011</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="66">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 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 5 3 3 6 3 3 9 4 4 10 3 3 13 4 4 14 5 5 17 6 6 18 5 5 14 6 6 13 7 7 12 8 8 11 7 7 17 8 8 18 9 9 15 10 10 16 1 1 9 2 2 10 19 19 19 31 31 32 20 20 20 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">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 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">5 7 7 6 8 8 9 11 11 10 12 12 13 15 15 14 16 16 17 19 19 18 20 20 14 23 23 13 24 24 12 25 25 11 26 26 17 27 27 18 28 28 15 29 29 16 30 30 9 21 21 10 22 22 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">120.3481 119.6497 120.002 120.3479 119.6495 120.0024 119.1055 118.1897 122.7038 119.1053 118.1899 122.7038 118.8963 119.5335 121.5692 118.8959 119.5335 121.5697 120.0695 121.1577 118.7718 120.0687 121.1568 118.7735 121.5627 117.6321 120.7905 121.5627 117.6334 120.7892 121.3449 117.566 121.0874 121.3455 117.5646 121.0882 120.2185 119.8418 119.9393 120.2184 119.8442 119.9371 121.0464 119.8128 119.1399 121.0473 119.8152 119.1366 122.4779 121.3794 116.1394 122.4779 121.3779 116.1409 112.6495 111.3407 110.7811 107.6109 107.748 106.4271 111.343 112.6465 110.7812 107.6109 106.4284 107.7475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 5 5 23 23 6 6 24 24 7 7 27 27 8 8 28 28 1 1 1 9 9 9 2 2 2 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 8 6 8 9 11 9 11 13 15 13 15 10 12 10 12 14 16 14 16 17 19 17 19 14 23 14 23 18 20 18 20 13 24 13 24 12 25 12 25 17 27 17 27 11 26 11 26 18 28 18 28 15 29 15 29 1 21 1 21 16 30 16 30 2 22 2 22 8 26 8 26 7 25 7 25 9 29 9 29 10 30 10 30 31 32 33 31 32 33 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">179.9985 0.1493 -0.1527 179.9981 -178.9826 0.6702 1.1692 -179.1781 0.7146 -179.6287 -179.4361 0.2206 178.984 -0.6674 -1.1674 179.1812 -0.7128 179.6303 179.4376 -0.2194 -1.7469 178.613 178.6169 -1.0233 -0.9592 177.6574 178.6802 -2.7032 1.7432 -178.6174 -178.6219 1.0175 0.9586 -177.6583 -178.6794 2.7036 -0.4454 179.0852 179.9052 -0.5642 -1.0499 179.1741 178.5973 -1.1786 0.4458 -179.0848 -179.9045 0.5649 1.0476 -179.177 -178.6 1.1755 0.9434 -178.7183 -179.4079 0.9304 42.0777 -137.2612 -137.567 43.0941 -0.9408 178.7212 179.4112 -0.9268 -42.0532 137.2861 137.5908 -43.0699 0.4033 179.9173 -178.1699 1.3441 -0.4044 -179.9185 178.1693 -1.3448 0.4786 -179.8575 -179.7456 -0.0817 -0.4781 179.8576 179.7467 0.0824 -140.5121 98.4906 -19.739 38.8347 -82.1626 159.6078 -98.5386 140.4646 19.6942 82.1142 -38.8826 -159.653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">211</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 66934 LenC2= 11253 LenP2D= 36717.</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= 248 RedAO= T EigKep= 1.53D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 12 out of a maximum of 211</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="102">0.00072 0.00730 0.00734 0.00766 0.01498 0.01596 0.01610 0.01642 0.01650 0.01687 0.01713 0.01720 0.01796 0.01834 0.01906 0.01990 0.01991 0.01995 0.01999 0.02072 0.02085 0.02095 0.02095 0.02131 0.02133 0.02230 0.02265 0.03283 0.03544 0.06755 0.07111 0.07183 0.07568 0.13366 0.14834 0.15157 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16022 0.16119 0.16223 0.16343 0.22182 0.22456 0.22639 0.22702 0.22980 0.23900 0.24373 0.24664 0.24695 0.24999 0.25000 0.25000 0.25141 0.25363 0.30256 0.31049 0.32160 0.32276 0.32409 0.33374 0.33560 0.33605 0.33802 0.33853 0.33984 0.33996 0.34116 0.34297 0.34637 0.34675 0.34706 0.34719 0.34873 0.34887 0.35231 0.36056 0.37307 0.38091 0.38480 0.38655 0.40194 0.40791 0.42224 0.43071 0.44215 0.44437 0.44637 0.46221 0.46633 0.47927 0.51964 0.52852 0.64357 0.86301 0.99042</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27284300D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057004 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000072 0.00000071</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="201">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 A65 A66 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="201">2.40165 2.40165 2.72907 2.74150 2.72379 2.74146 2.72377 2.73328 2.73944 2.73317 2.73938 2.72069 2.68355 2.72067 2.68357 2.69289 2.84449 2.69291 2.84446 2.61372 2.06133 2.61371 2.06136 2.07171 2.07171 2.64542 2.07062 2.64544 2.07062 2.06509 2.06506 2.89645 2.89649 2.08921 2.08912 2.07918 2.08912 2.08920 2.07918 2.11243 2.07600 2.09476 2.11241 2.07605 2.09472 2.08232 2.05770 2.14317 2.08239 2.05778 2.14302 2.08152 2.08348 2.11819 2.08148 2.08348 2.11823 2.07002 2.15938 2.05379 2.07002 2.15906 2.05411 2.11320 2.05596 2.11403 2.11315 2.05595 2.11408 2.12550 2.06510 2.09258 2.12552 2.06509 2.09258 2.10374 2.08063 2.09882 2.10375 2.08062 2.09881 2.13206 2.08391 2.06722 2.13202 2.08395 2.06722 2.15167 2.05902 2.07250 2.15144 2.05905 2.07270 1.95016 1.95054 1.88067 1.88142 1.90003 1.90008 1.95057 1.95019 1.88064 1.88144 1.90005 1.90001 3.14159 -0.00018 0.00018 -3.14159 -3.14156 0.00002 -0.00016 3.14142 -0.00033 3.14100 3.14145 -0.00040 3.14156 -0.00002 0.00015 -3.14144 0.00034 -3.14100 -3.14143 0.00041 0.00073 -3.14065 -3.14085 0.00096 -0.00001 -3.14127 3.14157 0.00031 -0.00073 3.14064 3.14085 -0.00096 0.00002 3.14131 -3.14157 -0.00028 0.00034 -3.14156 -3.14100 0.00029 0.00039 -3.14107 -3.14147 0.00026 -0.00033 3.14155 3.14100 -0.00030 -0.00039 3.14107 3.14146 -0.00026 -0.00077 3.14063 3.14063 -0.00116 0.00029 -3.14151 -3.14109 0.00029 0.00078 -3.14063 -3.14060 0.00117 -0.00034 3.14128 3.14104 -0.00053 0.00017 3.14146 3.14142 -0.00047 -0.00017 -3.14146 -3.14145 0.00045 0.00021 -3.14120 -3.14153 0.00026 -0.00022 3.14120 3.14151 -0.00026 -2.08552 2.08771 0.00095 1.05627 -1.05369 -3.14044 -2.08766 2.08551 -0.00094 1.05391 -1.05610 3.14063</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="201">-0.00003 -0.00003 0.00000 0.00004 -0.00001 0.00007 0.00001 -0.00002 -0.00004 0.00010 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00001 0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00009 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00008 -0.00003 0.00016 -0.00013 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00006 0.00008 0.00013 -0.00009 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="201">0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00004 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00007 -0.00006 0.00013 -0.00007 0.00008 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00004 -0.00005 -0.00017 0.00022 0.00004 -0.00018 0.00014 0.00012 -0.00016 -0.00005 0.00005 0.00010 -0.00008 -0.00015 0.00012 -0.00006 0.00004 -0.00007 0.00011 0.00000 0.00002 -0.00003 -0.00001 0.00006 -0.00007 0.00009 -0.00004 -0.00006 0.00006 -0.00009 0.00003 -0.00007 0.00007 -0.00009 0.00006 0.00006 -0.00005 0.00008 -0.00003 -0.00011 0.00018 0.00003 0.00031 0.00003 0.00004 -0.00010 -0.00009 0.00010 -0.00016 -0.00005 -0.00031 -0.00004 -0.00005 0.00011 0.00010 0.00009 0.00013 -0.00003 0.00001 -0.00014 -0.00011 -0.00002 0.00001 -0.00010 -0.00013 0.00001 -0.00002 0.00014 0.00011 0.00003 0.00000 0.00000 0.00019 -0.00026 -0.00008 0.00068 0.00040 0.00096 0.00069 0.00000 -0.00018 0.00025 0.00006 -0.00080 -0.00039 -0.00105 -0.00065 0.00005 0.00008 0.00004 0.00007 -0.00004 -0.00008 -0.00003 -0.00007 0.00012 -0.00006 0.00010 -0.00009 -0.00013 0.00006 -0.00009 0.00009 -0.00149 -0.00153 -0.00132 -0.00124 -0.00127 -0.00107 0.00157 0.00154 0.00137 0.00119 0.00116 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="201">-0.00009 -0.00009 -0.00004 0.00008 0.00002 0.00013 0.00005 -0.00012 -0.00014 0.00002 -0.00007 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00008 0.00004 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00006 0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00004 0.00004 0.00005 -0.00010 0.00006 -0.00001 -0.00005 0.00003 -0.00005 0.00002 -0.00005 -0.00016 0.00021 -0.00010 0.00006 0.00003 -0.00004 0.00006 -0.00002 0.00005 -0.00018 0.00013 0.00005 0.00023 -0.00028 0.00004 0.00011 -0.00015 0.00010 0.00012 -0.00022 0.00004 0.00007 -0.00010 0.00002 0.00009 -0.00011 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00026 -0.00005 -0.00021 0.00021 0.00017 -0.00003 0.00005 -0.00034 -0.00009 0.00012 0.00015 0.00003 0.00005 -0.00006 -0.00031 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00005 -0.00010 0.00004 0.00005 -0.00008 0.00006 -0.00007 0.00009 -0.00005 0.00010 -0.00005 -0.00005 0.00006 -0.00006 0.00006 0.00015 -0.00002 0.00001 -0.00017 -0.00004 -0.00020 0.00010 -0.00006 -0.00014 0.00000 0.00001 0.00016 0.00004 0.00020 -0.00011 0.00004 -0.00006 -0.00011 0.00007 0.00002 0.00018 0.00019 0.00005 0.00006 0.00007 0.00012 -0.00005 0.00000 -0.00017 -0.00018 -0.00006 -0.00006 -0.00005 -0.00021 0.00012 -0.00004 -0.00044 0.00001 -0.00061 -0.00016 0.00003 0.00019 -0.00011 0.00006 0.00056 0.00009 0.00070 0.00023 -0.00002 -0.00007 0.00015 0.00009 0.00002 0.00007 -0.00014 -0.00009 -0.00012 0.00004 -0.00013 0.00003 0.00013 -0.00003 0.00014 -0.00003 0.00099 0.00065 0.00067 0.00056 0.00023 0.00025 -0.00068 -0.00093 -0.00066 -0.00024 -0.00049 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="201">-0.00004 -0.00004 -0.00003 0.00008 0.00001 0.00014 0.00005 -0.00010 -0.00015 0.00008 -0.00005 -0.00005 -0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00007 0.00003 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00003 0.00005 0.00004 -0.00009 0.00008 -0.00005 -0.00002 0.00007 -0.00003 -0.00004 -0.00004 -0.00017 0.00021 -0.00008 0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00024 0.00025 -0.00002 0.00031 -0.00029 0.00002 0.00008 -0.00010 0.00010 0.00009 -0.00018 0.00004 0.00007 -0.00011 0.00002 0.00009 -0.00011 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00007 -0.00005 -0.00002 -0.00010 -0.00015 0.00025 0.00030 -0.00022 -0.00008 0.00033 0.00002 -0.00007 0.00010 -0.00024 -0.00016 -0.00004 0.00028 -0.00002 0.00009 -0.00012 -0.00020 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00005 0.00015 0.00004 0.00015 -0.00001 -0.00016 0.00000 -0.00015 -0.00004 -0.00016 -0.00004 -0.00015 0.00000 0.00014 0.00000 0.00014 0.00003 0.00002 0.00004 0.00003 0.00004 0.00007 0.00003 0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00007 -0.00003 -0.00007 -0.00004 -0.00002 -0.00015 -0.00012 0.00024 0.00041 0.00035 0.00052 0.00003 0.00001 0.00014 0.00012 -0.00024 -0.00030 -0.00035 -0.00042 0.00003 0.00000 0.00019 0.00016 -0.00003 -0.00001 -0.00017 -0.00016 0.00000 -0.00003 -0.00003 -0.00006 0.00001 0.00002 0.00004 0.00006 -0.00050 -0.00088 -0.00065 -0.00067 -0.00105 -0.00082 0.00089 0.00061 0.00071 0.00095 0.00067 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="201">2.40161 2.40161 2.72904 2.74158 2.72380 2.74160 2.72382 2.73318 2.73929 2.73325 2.73933 2.72064 2.68355 2.72065 2.68353 2.69291 2.84451 2.69290 2.84453 2.61375 2.06135 2.61376 2.06132 2.07171 2.07171 2.64542 2.07061 2.64541 2.07061 2.06503 2.06505 2.89645 2.89643 2.08921 2.08911 2.07921 2.08911 2.08921 2.07922 2.11248 2.07604 2.09467 2.11249 2.07600 2.09470 2.08239 2.05767 2.14313 2.08234 2.05761 2.14323 2.08144 2.08352 2.11823 2.08146 2.08352 2.11821 2.07001 2.15914 2.05404 2.07000 2.15936 2.05382 2.11322 2.05604 2.11393 2.11325 2.05604 2.11390 2.12555 2.06517 2.09247 2.12554 2.06518 2.09247 2.10374 2.08060 2.09885 2.10373 2.08060 2.09885 2.13206 2.08394 2.06719 2.13209 2.08391 2.06719 2.15157 2.05887 2.07274 2.15174 2.05882 2.07262 1.95049 1.95056 1.88060 1.88153 1.89979 1.89992 1.95053 1.95047 1.88062 1.88152 1.89993 1.89981 3.14159 -0.00017 0.00017 -3.14159 -3.14158 0.00000 -0.00017 3.14142 -0.00035 3.14098 3.14142 -0.00044 3.14158 0.00000 0.00016 -3.14143 0.00035 -3.14099 -3.14141 0.00044 0.00078 -3.14050 -3.14081 0.00110 -0.00001 -3.14143 3.14157 0.00016 -0.00077 3.14048 3.14082 -0.00111 0.00002 3.14145 -3.14157 -0.00014 0.00037 -3.14154 -3.14095 0.00032 0.00043 -3.14099 -3.14144 0.00033 -0.00037 3.14154 3.14096 -0.00032 -0.00042 3.14100 3.14143 -0.00032 -0.00081 3.14061 3.14048 -0.00128 0.00053 -3.14109 -3.14075 0.00081 0.00082 -3.14062 -3.14046 0.00129 -0.00057 3.14098 3.14069 -0.00095 0.00020 3.14147 -3.14158 -0.00031 -0.00020 -3.14147 3.14156 0.00029 0.00021 -3.14122 -3.14156 0.00020 -0.00021 3.14122 3.14155 -0.00020 -2.08602 2.08683 0.00030 1.05560 -1.05473 -3.14126 -2.08677 2.08612 -0.00024 1.05486 -1.05543 3.14140</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">0.000157 0.000027 0.002661 0.000570</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">-2.101541e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 20 4 5 7 6 8 9 11 10 12 13 15 14 16 17 19 18 20 14 23 13 24 25 26 17 27 18 28 29 30 21 22 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2709 1.2709 1.4442 1.4507 1.4414 1.4507 1.4414 1.4464 1.4496 1.4463 1.4496 1.4397 1.4201 1.4397 1.4201 1.425 1.5052 1.425 1.5052 1.3831 1.0908 1.3831 1.0908 1.0963 1.0963 1.3999 1.0957 1.3999 1.0957 1.0928 1.0928 1.5327 1.5328 1.1056 1.1055 1.1003 1.1055 1.1056 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 5 3 3 6 3 3 9 4 4 10 3 3 13 4 4 14 5 5 17 6 6 18 5 5 14 6 6 13 7 7 12 8 8 11 7 7 17 8 8 18 9 9 15 10 10 16 1 1 9 2 2 10 19 19 19 31 31 32 20 20 20 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">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 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">5 7 7 6 8 8 9 11 11 10 12 12 13 15 15 14 16 16 17 19 19 18 20 20 14 23 23 13 24 24 12 25 25 11 26 26 17 27 27 18 28 28 15 29 29 16 30 30 9 21 21 10 22 22 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">121.0333 118.946 120.0207 121.0324 118.949 120.0186 119.308 117.8975 122.7945 119.3119 117.9023 122.7858 119.2621 119.3743 121.3635 119.2598 119.3744 121.3658 118.6034 123.7234 117.6732 118.6033 123.7048 117.6919 121.0774 117.7977 121.1249 121.0748 117.7975 121.1277 121.7824 118.3217 119.8959 121.783 118.3209 119.8961 120.5355 119.2111 120.2534 120.5361 119.2107 120.2532 122.158 119.399 118.4429 122.1556 119.4017 118.4427 123.2817 117.973 118.7453 123.2683 117.9747 118.757 111.7361 111.7578 107.7545 107.7977 108.8636 108.8665 111.7594 111.7378 107.7529 107.7984 108.8647 108.8628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 5 5 23 23 6 6 24 24 7 7 27 27 8 8 28 28 1 1 1 9 9 9 2 2 2 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 8 6 8 9 11 9 11 13 15 13 15 10 12 10 12 14 16 14 16 17 19 17 19 14 23 14 23 18 20 18 20 13 24 13 24 12 25 12 25 17 27 17 27 11 26 11 26 18 28 18 28 15 29 15 29 1 21 1 21 16 30 16 30 2 22 2 22 8 26 8 26 7 25 7 25 9 29 9 29 10 30 10 30 31 32 33 31 32 33 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">179.9997 -0.0105 0.0106 -179.9996 -179.9983 0.0009 -0.0092 179.99 -0.0191 179.9662 179.9916 -0.023 179.9984 -0.0014 0.0087 -179.991 0.0192 -179.9662 -179.9909 0.0237 0.0419 -179.9461 -179.9573 0.0548 -0.0003 -179.9812 179.9989 0.0179 -0.0421 179.9454 179.9576 -0.0549 0.0009 179.9836 -179.9988 -0.0161 0.0192 -179.9981 -179.9658 0.0169 0.0222 -179.9699 -179.9928 0.0151 -0.0191 179.9975 179.966 -0.0174 -0.0223 179.9702 179.9927 -0.0149 -0.0441 179.9449 179.9446 -0.0664 0.0167 -179.9952 -179.9714 0.0168 0.045 -179.945 -179.9433 0.0668 -0.0192 179.982 179.9684 -0.0305 0.0095 179.9926 -180.0102 -0.0271 -0.01 -179.9924 180.0079 0.0255 0.0118 -179.9773 -179.9961 0.0148 -0.0126 179.9774 179.995 -0.015 -119.4915 119.6171 0.0546 60.5197 -60.3718 -179.9342 -119.6143 119.491 -0.0541 60.3846 -60.5101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.563588"
                                 y3="-1.528854"
                                 z3="-0.629319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.563671"
                                 y3="1.529159"
                                 z3="0.629401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.647825"
                                 y3="0.317815"
                                 z3="0.048204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.648119"
                                 y3="-0.317713"
                                 z3="-0.048102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.839006"
                                 y3="-0.465517"
                                 z3="0.011665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.839283"
                                 y3="0.46561"
                                 z3="-0.01153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.730162"
                                 y3="1.731028"
                                 z3="0.176597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.73045"
                                 y3="-1.730943"
                                 z3="-0.176537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.087273"
                                 y3="0.178811"
                                 z3="0.129342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.087583"
                                 y3="-0.178738"
                                 z3="-0.12918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.709452"
                                 y3="-1.906652"
                                 z3="-0.139014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.709729"
                                 y3="1.906735"
                                 z3="0.139119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.498208"
                                 y3="2.50411"
                                 z3="0.223747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.497942"
                                 y3="-2.504019"
                                 z3="-0.223687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.990079"
                                 y3="2.346319"
                                 z3="0.262042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.990336"
                                 y3="-2.346222"
                                 z3="-0.262013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.149283"
                                 y3="1.57519"
                                 z3="0.243188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.149566"
                                 y3="-1.575082"
                                 z3="-0.243102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.367424"
                                 y3="-0.602998"
                                 z3="0.127734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.367727"
                                 y3="0.603077"
                                 z3="-0.127437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.400381"
                                 y3="-0.183856"
                                 z3="1.135401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.401002"
                                 y3="0.183666"
                                 z3="-1.134669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.631683"
                                 y3="-2.495941"
                                 z3="-0.205497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.631947"
                                 y3="2.496046"
                                 z3="0.205614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.410095"
                                 y3="3.585452"
                                 z3="0.337948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.409817"
                                 y3="-3.585358"
                                 z3="-0.337928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.059409"
                                 y3="3.430267"
                                 z3="0.34699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.059705"
                                 y3="-3.43016"
                                 z3="-0.347041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.118689"
                                 y3="2.071301"
                                 z3="0.312964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.118943"
                                 y3="-2.071248"
                                 z3="-0.312905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.960034"
                                 y3="0.094623"
                                 z3="2.101107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.98393"
                                 y3="0.674807"
                                 z3="0.776219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.121219"
                                 y3="-0.996182"
                                 z3="1.316953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.983911"
                                 y3="-0.675413"
                                 z3="-0.775461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.960972"
                                 y3="-0.094291"
                                 z3="-2.100674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.122347"
                                 y3="0.995672"
                                 z3="-1.315639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 9.707867 0.000000 4.382057 5.381899 0.000000 5.382060 4.381951 1.446597 0.000000 2.994143 6.734583 1.426133 2.492230 0.000000 6.734709 2.994031 2.492211 1.426115 3.794383 0.000000 5.096223 5.316996 1.421420 2.479413 2.466079 2.870317 0.000000 5.317207 5.096213 2.479427 1.421440 2.870336 2.466087 3.774034 0.000000 2.381427 7.785271 2.444752 3.772423 1.409673 4.936907 2.822691 4.279688 0.000000 7.785459 2.381427 3.772440 2.444764 4.936938 1.409709 4.279706 2.822704 6.190599 0.000000 2.920483 7.193562 2.471913 2.844492 1.454771 4.270527 3.780388 2.446508 2.513874 5.098758 0.000000 7.193627 2.920261 2.844467 2.471889 4.270520 1.454758 2.446497 3.780387 5.098730 2.513894 5.129335 0.000000 6.527963 4.200366 2.474690 2.838848 3.785001 2.451391 1.452161 4.260263 4.274529 3.745276 4.945723 1.353441 0.000000 4.200591 6.527956 2.838862 2.474716 2.451394 3.785014 4.260255 1.452176 3.745242 4.274559 1.353430 4.945724 5.125804 0.000000 4.736501 6.614707 2.441762 3.762093 2.827001 4.275035 1.404733 4.921148 2.433009 5.684331 4.281047 3.727858 2.493579 5.097861 0.000000 6.614902 4.736586 3.762077 2.441752 4.275022 2.827005 4.921123 1.404702 5.684282 2.433019 3.727839 4.281038 5.097855 2.493571 6.175620 0.000000 3.520883 7.722755 2.806475 4.253022 2.436168 5.116819 2.425050 5.114588 1.402384 6.489485 3.787138 4.871422 3.763969 4.887487 1.392390 6.484472 0.000000 7.722956 3.520975 4.253010 2.806464 5.116824 2.436163 5.114567 2.425046 6.489454 1.402354 4.871430 3.787119 4.887479 3.763989 6.484482 1.392418 7.059475 0.000000 1.211948 9.195772 3.832706 5.026726 2.534812 6.299566 4.322006 5.230025 1.500005 7.471488 2.972454 6.575004 5.773882 4.325537 3.790551 6.603926 2.498339 7.588650 0.000000 9.195945 1.211951 5.026727 3.832706 6.299585 2.534830 5.230027 4.322019 7.471477 1.500002 6.575027 2.972462 4.325556 5.773911 6.603960 3.790576 7.588663 2.498334 8.821711 0.000000 2.371388 10.122884 4.901067 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7077134 0.1754150 0.1439837</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13245 0.85921 0.97206 0.86018 1.28650 1.04438 1.07399 0.40952 0.24778 0.29989 1.13245 0.85921 0.97206 0.86017 1.28659 1.04441 1.07388 0.40956 0.24774 0.29992 1.17426 0.81361 0.74721 0.48620 0.92276 0.92635 0.78507 -0.03932 -0.01575 0.21881 1.17426 0.81361 0.74721 0.48621 0.92277 0.92634 0.78507 -0.03933 -0.01575 0.21881 1.17431 0.81369 0.75263 0.46406 0.92564 0.92622 0.77011 -0.21030 -0.12584 0.20612 1.17431 0.81369 0.75263 0.46406 0.92563 0.92622 0.77011 -0.21029 -0.12583 0.20612 1.17432 0.81375 0.75664 0.43393 0.93411 0.92546 0.76475 -0.06605 -0.44357 0.19372 1.17432 0.81375 0.75664 0.43393 0.93412 0.92545 0.76475 -0.06606 -0.44357 0.19372 1.17429 0.81375 0.75134 0.44938 0.91287 0.92491 0.79218 -0.14286 -0.08811 0.23233 1.17429 0.81375 0.75134 0.44940 0.91286 0.92492 0.79219 -0.14286 -0.08817 0.23232 1.17434 0.81390 0.75067 0.57515 0.97132 0.91231 0.74561 0.15673 0.09632 0.22265 1.17434 0.81390 0.75067 0.57515 0.97132 0.91232 0.74560 0.15672 0.09631 0.22265 1.17434 0.81391 0.75007 0.56210 0.92768 0.94209 0.76129 0.14657 0.18156 0.24901 1.17434 0.81391 0.75007 0.56210 0.92768 0.94209 0.76130 0.14656 0.18156 0.24901 1.17433 0.81393 0.74965 0.56419 0.92583 0.94774 0.76271 0.13266 0.20943 0.24652 1.17433 0.81393 0.74965 0.56421 0.92583 0.94774 0.76272 0.13267 0.20944 0.24653 1.17434 0.81394 0.74996 0.57003 0.94851 0.92696 0.75838 0.17591 0.04212 0.23946 1.17434 0.81394 0.74996 0.57005 0.94851 0.92697 0.75837 0.17592 0.04214 0.23946 1.17455 0.81373 0.79202 0.32950 0.90177 0.79865 0.79523 0.10335 0.12691 0.07677 1.17455 0.81373 0.79202 0.32947 0.90181 0.79871 0.79513 0.10330 0.12688 0.07683 1.17417 0.81424 0.72876 0.70308 0.90975 0.93893 0.90544 0.19403 0.22970 0.18767 1.17417 0.81424 0.72875 0.70309 0.90973 0.93893 0.90546 0.19404 0.22967 0.18770 0.50971 0.21042 0.50971 0.21040 0.51779 0.23639 0.51779 0.23639 0.51839 0.23006 0.51839 0.23006 0.51856 0.24630 0.51856 0.24632 0.50875 0.24108 0.50627 0.25361 0.50556 0.23567 0.50628 0.25361 0.50875 0.24108 0.50556 0.23566</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 -0.0005 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.4924 -116.7251 -131.4756</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.2048 18.6214 -3.0233</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0720 5.8393 -8.9112 21.2048 18.6214 -3.0233</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0428 -0.0170 -0.0346 0.0263 -0.0165 0.0007 0.0238 -0.0058 -0.0127 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7090.9792 -1706.1118 -317.9885 614.1020 183.2854 216.6922 -81.4077 -249.3531 -113.0832 -1624.6901 -1324.8300 -409.0706 -145.2919 -43.6401 40.4201</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="4.477373"
                                 y3="-1.981392"
                                 z3="0.364635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.47658"
                                 y3="1.98161"
                                 z3="-0.364041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.65115"
                                 y3="0.282937"
                                 z3="0.130521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.651489"
                                 y3="-0.28338"
                                 z3="-0.130274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.833869"
                                 y3="-0.555423"
                                 z3="0.185044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.834181"
                                 y3="0.554983"
                                 z3="-0.184787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.764807"
                                 y3="1.704694"
                                 z3="0.338452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.765221"
                                 y3="-1.705118"
                                 z3="-0.338205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.120121"
                                 y3="0.051149"
                                 z3="0.448983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.120437"
                                 y3="-0.051458"
                                 z3="-0.448707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.666589"
                                 y3="-1.979161"
                                 z3="-0.030525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.667005"
                                 y3="1.978704"
                                 z3="0.030782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.419522"
                                 y3="2.521291"
                                 z3="0.280578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.41909"
                                 y3="-2.521722"
                                 z3="-0.280324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.041245"
                                 y3="2.271119"
                                 z3="0.596297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.041698"
                                 y3="-2.271482"
                                 z3="-0.596049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.181558"
                                 y3="1.460773"
                                 z3="0.648609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.181988"
                                 y3="-1.461084"
                                 z3="-0.648358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.408939"
                                 y3="-0.722642"
                                 z3="0.526036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.408942"
                                 y3="0.722843"
                                 z3="-0.525624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.708853"
                                 y3="0.037137"
                                 z3="0.812802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.709309"
                                 y3="-0.036101"
                                 z3="-0.812657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.556896"
                                 y3="-2.608031"
                                 z3="0.011138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.557375"
                                 y3="2.607515"
                                 z3="-0.010853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.31532"
                                 y3="3.600782"
                                 z3="0.440961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.314859"
                                 y3="-3.601211"
                                 z3="-0.440695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.124495"
                                 y3="3.352168"
                                 z3="0.754461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.124996"
                                 y3="-3.352528"
                                 z3="-0.754208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.146532"
                                 y3="1.93252"
                                 z3="0.849814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.146969"
                                 y3="-1.932792"
                                 z3="-0.849557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.673702"
                                 y3="0.55475"
                                 z3="1.789074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.920565"
                                 y3="0.794781"
                                 z3="0.036068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.52941"
                                 y3="-0.695675"
                                 z3="0.828038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.92163"
                                 y3="-0.793702"
                                 z3="-0.036049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.674398"
                                 y3="-0.553596"
                                 z3="-1.788998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.529392"
                                 y3="0.697244"
                                 z3="-0.827884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 9.818840 0.000000 4.452188 5.424361 0.000000 5.425256 4.451533 1.444160 0.000000 3.008945 6.823474 1.450739 2.520007 0.000000 6.824278 3.008267 2.519979 1.450719 3.850242 0.000000 5.231735 5.295500 1.441370 2.485566 2.504906 2.889697 0.000000 5.296706 5.231330 2.485592 1.441356 2.889785 2.504849 3.798113 0.000000 2.445499 7.880201 2.500193 3.830469 1.446388 5.020022 2.879919 4.335899 0.000000 7.881172 2.445334 3.830430 2.500178 5.020037 1.446333 4.335760 2.879904 6.305628 0.000000 2.838426 7.316930 2.484782 2.873867 1.449649 4.324474 3.810530 2.466468 2.542605 5.177503 0.000000 7.317595 2.837183 2.873920 2.484801 4.324548 1.449620 2.466466 3.810500 5.177542 2.542427 5.175066 0.000000 6.652879 4.143249 2.485777 2.844079 3.814848 2.466615 1.439728 4.285432 4.319611 3.800768 4.970183 1.383117 0.000000 4.144585 6.652412 2.844073 2.485725 2.466678 3.814770 4.285440 1.439717 3.800937 4.319584 1.383122 4.970152 5.142943 0.000000 4.906346 6.594552 2.470259 3.782088 2.863821 4.309772 1.420076 4.955805 2.472639 5.755811 4.312557 3.762503 2.493520 5.135287 0.000000 6.595858 4.906248 3.782114 2.470258 4.309871 2.863758 4.955778 1.420087 5.755960 2.472629 3.762534 4.312470 5.135231 2.493547 6.223129 0.000000 3.688939 7.742339 2.838781 4.282637 2.469049 5.164556 2.448751 5.154971 1.425014 6.573134 3.819620 4.915133 3.771993 4.935018 1.399897 6.539213 0.000000 7.743557 3.689030 4.282663 2.838806 5.164649 2.469010 5.154914 2.448777 6.573248 1.425024 4.915162 3.819495 4.934921 3.772024 6.539164 1.399908 7.121382 0.000000 1.270899 9.330470 3.910064 5.121682 2.602926 6.412031 4.382561 5.337049 1.505238 7.621818 3.067422 6.667806 5.822147 4.450370 3.817528 6.728201 2.507746 7.716648 0.000000 9.331240 1.270897 5.121384 3.909890 6.411841 2.602642 5.336510 4.382559 7.621537 1.505225 6.667685 3.066756 4.449702 5.822136 6.727613 3.817694 7.716156 2.507991 8.997246 0.000000 2.406627 10.435946 5.109431 6.437862 3.969975 7.626316 5.239212 6.802492 2.614209 8.919395 4.595275 7.667106 6.634099 5.976978 4.299872 8.208874 2.905325 9.133822 1.532735 10.228947 0.000000 10.437368 2.406664 6.437919 5.109632 7.626575 3.969915 6.802176 5.239726 8.919540 2.614375 7.667535 4.594676 5.976392 6.634679 8.208502 4.300607 9.133644 2.906015 10.229486 1.532755 11.533512 0.000000 2.050822 8.406863 3.464652 3.964559 2.183165 5.415219 4.681699 3.460310 2.753210 6.243366 1.090806 6.235371 5.936464 2.159308 4.941094 4.650699 4.165541 5.889415 2.692559 7.739879 4.192184 8.696183 0.000000 8.407540 2.049353 3.964629 3.464670 5.415309 2.183151 3.460346 4.681642 6.243430 2.752979 6.235371 1.090823 2.159348 5.936415 4.650710 4.940950 5.889420 4.165339 7.740008 2.691705 8.695733 4.191215 7.304667 0.000000 7.357743 4.537161 3.469659 3.940308 4.685994 3.460547 2.184566 5.381643 4.939860 4.690314 5.940204 2.150915 1.096303 6.208434 2.710264 6.207999 4.104986 5.918351 6.404518 5.096524 7.009171 6.625224 6.854467 2.493497 0.000000 4.538600 7.357422 3.940303 3.469610 3.460602 4.685917 5.381650 2.184547 4.690496 4.939845 2.150921 5.940162 6.208429 1.096303 6.208061 2.710290 5.918465 4.105022 5.097275 6.404604 6.626009 7.009920 2.493449 6.854398 7.283072 0.000000 5.842505 6.834008 3.461247 4.658976 3.959541 4.937362 2.176232 5.926257 3.461404 6.367228 5.408230 4.097022 2.717894 6.203368 1.095725 7.127867 2.169324 7.300278 4.677066 7.158056 4.882669 8.677829 6.021916 4.802096 2.472405 7.283726 0.000000 6.835429 5.842534 4.659006 3.461241 4.937469 3.959478 5.926244 2.176237 6.367412 3.461401 4.097069 5.408142 6.203320 2.717936 7.127891 1.095725 7.300361 2.169331 7.158745 4.677319 8.678394 4.883586 4.802097 6.021764 7.283672 2.472453 8.080050 0.000000 3.957722 8.708268 3.931438 5.375109 3.461241 6.223900 3.427749 6.226485 2.180308 7.644028 4.714484 5.871130 4.638915 5.917035 2.147360 7.619603 1.092796 8.213907 2.687671 8.749360 2.456561 10.187094 4.883331 6.792551 4.781044 6.853416 2.472474 8.356835 0.000000 8.709529 3.958144 5.375123 3.931451 6.223983 3.461204 6.226412 3.427760 7.644137 2.180336 5.871152 4.714342 5.916918 4.638939 7.619537 2.147357 8.213896 1.092784 8.749873 2.688114 10.187309 2.457581 6.792536 4.883095 6.853277 4.781077 8.356730 2.472472 9.306485 0.000000 3.145194 10.473779 5.296292 6.662912 4.306937 7.763016 5.246324 7.147870 2.927496 9.094615 5.078247 7.681485 6.578010 6.431021 4.190868 8.555921 2.886575 9.403611 2.196958 10.346293 1.105562 11.691494 4.783171 8.672036 6.853035 7.138703 4.636037 9.085967 2.261129 10.468801 0.000000 3.146092 10.472310 5.295058 6.661981 4.306545 7.761595 5.244160 7.147678 2.926768 9.093451 5.078927 7.679383 6.575510 6.431603 4.188383 8.555651 2.884598 9.402863 2.197193 10.345018 1.105515 11.690366 4.784770 8.669699 6.850097 7.139747 4.633192 9.086020 2.259164 10.468009 1.786501 0.000000 2.465495 11.389501 5.999846 7.256284 4.741436 8.517019 6.263554 7.455919 3.510652 9.755237 5.102107 8.658472 7.676995 6.472938 5.385090 8.830350 3.986298 9.852758 2.142039 11.112702 1.100254 12.365806 4.483893 9.704868 8.090717 6.976565 5.982786 9.190272 3.547674 10.877952 1.794266 1.794260 0.000000 10.474274 3.146125 6.662457 5.295630 7.762308 4.306776 7.147774 5.245049 9.094080 2.927097 7.680262 5.078635 6.431378 6.576508 8.555721 4.189428 9.403162 2.885474 10.346093 2.197229 11.690978 1.105513 8.670606 4.784048 7.139309 6.851251 9.085883 4.634413 10.468282 2.260253 11.815291 11.948475 12.481372 0.000000 10.475456 3.145241 6.663100 5.296602 7.763435 4.306938 7.147677 5.246982 9.094935 2.927668 7.682093 5.077730 6.430536 6.578770 8.555688 4.191750 9.403594 2.887335 10.347059 2.196995 11.691737 1.105559 8.672680 4.782285 7.138017 6.853983 9.085533 4.637140 10.468752 2.262249 11.950330 11.814912 12.482067 1.786506 0.000000 11.390613 2.465519 7.256058 5.999836 8.517003 4.741184 7.455243 6.263929 9.755047 3.510742 8.658697 5.101202 6.471966 7.677432 8.829564 5.385767 9.852186 3.986945 11.112887 2.142038 12.365364 1.100256 9.705124 4.482588 6.975328 8.091379 9.189244 5.983711 10.877313 3.548732 12.481357 12.480279 13.236866 1.794240 1.794257 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7101218 0.1689453 0.1367137</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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 66934 LenC2= 11158 LenP2D= 36362.</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= 248 RedAO= T EigKep= 1.44D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">-919.451573433135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.567945597582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116372164447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.679199360649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111253763067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.008388279808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670811080841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.738272080602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.729883800794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796286890259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058014809656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796810854804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000523964545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796899769887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088915083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796917029535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017259647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866268145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050761390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866460315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866673728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866793143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866831524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866831945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866831987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.796866831971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-919.796866832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.163558627410e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.400316555980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.934549234132e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.62454700e-05 -2.11306075e-04 1.96285143e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013471094 -0.061124488 -0.048205848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013457731 0.061138145 0.048193199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011854555 -0.007124535 -0.001222025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011863039 0.007108950 0.001220656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007481141 -0.015052068 -0.004287654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007456524 0.015044884 0.004283794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013473464 0.010060875 0.001363695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013496449 -0.010045455 -0.001360230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010758236 -0.002769961 -0.000997123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010744465 0.002797891 0.000998368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027428080 0.008148944 0.001978995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027421427 -0.008135653 -0.001976165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025958046 0.006000060 0.000635907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025969759 -0.006004027 -0.000638230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002337007 0.008015814 0.000095344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368542 -0.008011450 -0.000097790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006904027 0.006660784 0.003919487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006891205 -0.006692730 -0.003920759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013611822 0.051102816 0.037884401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013594610 -0.051116768 -0.037873788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013659724 0.000208668 0.012917792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013666263 -0.000205995 -0.012909637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829422 0.000551491 0.000159432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003830934 -0.000555164 -0.000159733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527020 0.003574940 0.000212393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528272 -0.003573816 -0.000212375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000528705 0.004221698 0.000062043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531573 -0.004222587 -0.000061422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002547499 0.000777260 0.000598875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002546811 -0.000773811 -0.000597134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003194755 0.002922257 0.002442681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751126 0.005433839 -0.002080638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057867 -0.002323685 -0.003097960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746799 -0.005437368 0.002078948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194840 -0.002922575 -0.002445693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060673 0.002322819 0.003098194</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061138145</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015852357</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">-919.817620202829</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817677509646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057306817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817677778312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817628550708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049227603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817627093972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001456737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629224028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002130057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629179999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629266412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629268267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629268478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629268473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817629268458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.817629268</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.152125605394e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.355979727706e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.913085865714e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.755480 -18.755478 -9.996212 -9.996200 -9.939107 -9.939087 -9.934962 -9.934954 -9.934165 -9.934159 -9.934087 -9.933855 -9.926534 -9.926521 -9.923417 -9.923409 -9.919381 -9.919368 -9.910669 -9.910630 -9.902116 -9.902104 -0.949817 -0.949765 -0.827604 -0.792961 -0.768161 -0.748584 -0.716279 -0.701926 -0.690018 -0.674650 -0.671521 -0.652096 -0.598162 -0.583598 -0.582485 -0.570015 -0.520670 -0.520056 -0.491408 -0.478087 -0.463663 -0.461570 -0.445541 -0.428844 -0.414917 -0.407948 -0.405221 -0.403104 -0.401131 -0.392617 -0.380158 -0.378308 -0.375161 -0.367931 -0.365585 -0.358888 -0.350452 -0.344269 -0.339023 -0.336802 -0.330446 -0.325457 -0.322482 -0.308906 -0.304249 -0.296315 -0.282408 -0.260567 -0.240712 -0.231296 -0.203050 -0.201207 -0.200594 -0.127331 -0.085980 -0.075312 -0.051340 -0.035921 -0.020596 0.022025 0.049477 0.078696 0.080837 0.089571 0.096457 0.102489 0.108654 0.110814 0.118713 0.125626 0.134698 0.136178 0.152033 0.155226 0.156437 0.156772 0.169977 0.171083 0.176114 0.182831 0.184272 0.197204 0.202020 0.209017 0.215839 0.219162 0.226998 0.228948 0.236900 0.239823 0.245805 0.253537 0.256658 0.258945 0.262069 0.272344 0.277426 0.279969 0.280770 0.300654 0.301046 0.303017 0.315796 0.316036 0.317611 0.322685 0.322774 0.335158 0.340792 0.345678 0.347770 0.350078 0.355677 0.360918 0.362554 0.375299 0.381079 0.381652 0.384700 0.388076 0.398520 0.405274 0.406934 0.415409 0.423824 0.426475 0.432883 0.432979 0.434218 0.442968 0.467225 0.470076 0.471086 0.475714 0.483588 0.489295 0.507378 0.525555 0.527961 0.528343 0.549243 0.562596 0.574530 0.591992 0.617809 0.618113 0.630667 0.639026 0.642798 0.646379 0.649407 0.652719 0.682514 0.688029 0.713176 0.724374 0.730546 0.750913 0.758434 0.762786 0.775201 0.787736 0.833720 0.856680 0.875392 0.888212 0.896129 0.921063 0.930280 0.936873 0.951241 0.963467 0.974208 0.990947 0.994517 1.002170 1.014243 1.045747 1.058139 1.060271 1.076169 1.084164 1.090825 1.092173 1.115501 1.120690 1.147108 1.167173 1.178904 1.183596 1.222275 1.223462 1.246633 1.276523 1.324260 1.325499 1.343238 1.362873 1.420996 1.438779 1.460079 1.480960 1.708950 1.711777 22.241278 22.468592 22.509309 22.514739 22.525465 22.530578 22.595170 22.601223 22.623936 22.628347 22.639957 22.646290 22.692767 22.719970 22.742007 22.762186 22.772028 22.775899 22.779933 22.812017 41.547270 41.548419</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.116906 29.116910 15.956620 15.956915 15.953647 15.953807 15.952073 15.952897 15.953512 15.953916 15.951973 15.952227 15.953273 15.953447 15.953052 15.953338 15.953103 15.953369 15.952862 15.952875 15.954465 15.954483 2.615392 2.615620 1.478048 1.516346 1.534898 1.545579 1.648295 1.556355 1.647747 1.484485 1.683446 1.559741 1.623246 1.531465 1.451020 1.467932 1.519916 1.611993 1.420337 1.398867 1.381859 1.425350 1.417384 1.458092 1.460175 1.324807 1.412087 1.003496 1.029276 1.378622 0.925538 1.583194 1.406133 1.512094 1.522627 1.710210 1.254875 1.022671 1.593925 1.534465 1.681499 1.134859 1.497414 1.645098 1.514726 1.544413 1.157937 1.319352 1.192357 1.237387 2.384497 1.359583 2.363881 1.607799 1.835149 1.475174 1.422724 1.846651 1.540153 1.791306 1.581377 1.228331 1.226932 1.840599 1.136352 1.145589 1.160338 1.176638 1.283655 1.029104 1.248601 1.290344 1.132001 1.162396 1.383744 1.833833 1.142056 1.272729 1.454417 1.738873 1.525693 1.524497 1.578239 1.270762 1.309691 1.477124 1.644944 1.231573 1.668331 1.186485 1.145123 1.595927 1.243491 1.776385 1.355030 1.328413 1.544340 1.461328 1.353158 1.700600 1.754330 1.423447 1.402137 1.955930 1.931543 1.926195 2.021099 1.376247 1.766075 2.369303 1.428851 1.685639 1.781220 1.857839 1.533270 1.711521 2.064670 1.936614 1.435798 2.685127 2.358416 1.912185 1.931769 1.526263 2.180955 2.285380 1.425907 1.475094 2.044831 2.364265 1.540949 2.605415 2.178705 2.243996 1.508283 2.571704 2.800299 2.606832 1.570803 1.540527 2.311719 2.337900 2.847625 1.605939 2.637319 3.356491 2.359731 2.191687 2.219258 2.688754 1.571698 3.513797 2.403472 2.952059 2.513742 2.071135 2.062491 2.653869 2.644977 2.067771 2.375945 2.114503 2.520271 2.354538 2.520465 2.488249 2.954094 2.651623 2.687950 2.820619 2.878875 2.707609 2.922230 2.954684 2.781094 2.861767 2.845215 3.035754 2.529722 2.530873 2.947902 2.950838 2.965697 2.832421 2.684259 2.923136 2.697695 2.946065 3.084381 2.630176 3.095257 3.235076 3.196297 3.258863 2.831466 2.910120 2.757215 2.791933 2.943498 2.841214 3.038104 2.945459 5.007188 4.966116 57.414833 57.413604 57.406411 57.406249 57.411088 57.407863 57.401625 57.406562 57.393612 57.398834 57.399540 57.408092 57.406843 57.399359 57.409364 57.397134 57.397680 57.385213 57.388924 57.381145 105.843897 105.843692</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.152125605394D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4706.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 16:20:14 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.185966 -0.185993 -0.019200 -0.019201 0.303360 0.303341 0.512928 0.512954 0.179917 0.179964 -0.419007 -0.418990 -0.508626 -0.508605 -0.526989 -0.527033 -0.399614 -0.399655 0.087513 0.087570 -0.785763 -0.785792 0.279870 0.279893 0.245819 0.245819 0.251553 0.251553 0.235134 0.235121 0.250169 0.240123 0.258778 0.240108 0.250168 0.258779</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.93909 -9.93496 -9.93495 -9.93417 -9.93416 -9.93409 -9.93385 -9.92653 -9.92652 -9.92342 -9.92341 -9.91938 -9.91937 -9.91067 -9.91063 -9.90212 -9.90210 -0.94982 -0.94977 -0.82760 -0.79296 -0.76816 -0.74858 -0.71628 -0.70193 -0.69002 -0.67465 -0.67152 -0.65210 -0.59816 -0.58360 -0.58249 -0.57002 -0.52067 -0.52006 -0.49141 -0.47809 -0.46366 -0.46157 -0.44554 -0.42884 -0.41492 -0.40795 -0.40522 -0.40310 -0.40113 -0.39262 -0.38016 -0.37831 -0.37516 -0.36793 -0.36559 -0.35889 -0.35045 -0.34427 -0.33902 -0.33680 -0.33045 -0.32546 -0.32248 -0.30891 -0.30425 -0.29631 -0.28241 -0.26057 -0.24071 -0.23130 -0.20305 -0.20121 -0.20059</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.12733 -0.08598 -0.07531 -0.05134 -0.03592 -0.02060 0.02203 0.04948 0.07870 0.08084 0.08957 0.09646 0.10249 0.10865 0.11081 0.11871 0.12563 0.13470 0.13618 0.15203 0.15523 0.15644 0.15677 0.16998 0.17108 0.17611 0.18283 0.18427 0.19720 0.20202 0.20902 0.21584 0.21916 0.22700 0.22895 0.23690 0.23982 0.24581 0.25354 0.25666 0.25895 0.26207 0.27234 0.27743 0.27997 0.28077 0.30065 0.30105 0.30302 0.31580 0.31604 0.31761 0.32269 0.32277 0.33516 0.34079 0.34568 0.34777 0.35008 0.35568 0.36092 0.36255 0.37530 0.38108 0.38165 0.38470 0.38808 0.39852 0.40527 0.40693 0.41541 0.42382 0.42647 0.43288 0.43298 0.43422 0.44297 0.46722 0.47008 0.47109 0.47571 0.48359 0.48930 0.50738 0.52555 0.52796 0.52834 0.54924 0.56260 0.57453 0.59199 0.61781 0.61811 0.63067 0.63903 0.64280 0.64638 0.64941 0.65272 0.68251 0.68803 0.71318 0.72437 0.73055 0.75091 0.75843 0.76279 0.77520 0.78774 0.83372 0.85668 0.87539 0.88821 0.89613 0.92106 0.93028 0.93687 0.95124 0.96347 0.97421 0.99095 0.99452 1.00217 1.01424 1.04575 1.05814 1.06027 1.07617 1.08416 1.09083 1.09217 1.11550 1.12069 1.14711 1.16717 1.17890 1.18360 1.22227 1.22346 1.24663 1.27652 1.32426 1.32550 1.34324 1.36287 1.42100 1.43878 1.46008 1.48096 1.70895 1.71178 22.24128 22.46859 22.50931 22.51474 22.52547 22.53058 22.59517 22.60122 22.62394 22.62835 22.63996 22.64629 22.69277 22.71997 22.74201 22.76219 22.77203 22.77590 22.77993 22.81202 41.54727 41.54842</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="248">-18.75548 -18.75548 -9.99621 -9.99620 -9.93911 -9.93909 -9.93496 -9.93495 -9.93417 -9.93416 -9.93409 -9.93385 -9.92653 -9.92652 -9.92342 -9.92341 -9.91938 -9.91937 -9.91067 -9.91063 -9.90212 -9.90210 -0.94982 -0.94977 -0.82760 -0.79296 -0.76816 -0.74858 -0.71628 -0.70193 -0.69002 -0.67465 -0.67152 -0.65210 -0.59816 -0.58360 -0.58249 -0.57002 -0.52067 -0.52006 -0.49141 -0.47809 -0.46366 -0.46157 -0.44554 -0.42884 -0.41492 -0.40795 -0.40522 -0.40310 -0.40113 -0.39262 -0.38016 -0.37831 -0.37516 -0.36793 -0.36559 -0.35889 -0.35045 -0.34427 -0.33902 -0.33680 -0.33045 -0.32546 -0.32248 -0.30891 -0.30425 -0.29631 -0.28241 -0.26057 -0.24071 -0.23130 -0.20305 -0.20121 -0.20059 -0.12733 -0.08598 -0.07531 -0.05134 -0.03592 -0.02060 0.02203 0.04948 0.07870 0.08084 0.08957 0.09646 0.10249 0.10865 0.11081 0.11871 0.12563 0.13470 0.13618 0.15203 0.15523 0.15644 0.15677 0.16998 0.17108 0.17611 0.18283 0.18427 0.19720 0.20202 0.20902 0.21584 0.21916 0.22700 0.22895 0.23690 0.23982 0.24581 0.25354 0.25666 0.25895 0.26207 0.27234 0.27743 0.27997 0.28077 0.30065 0.30105 0.30302 0.31580 0.31604 0.31761 0.32269 0.32277 0.33516 0.34079 0.34568 0.34777 0.35008 0.35568 0.36092 0.36255 0.37530 0.38108 0.38165 0.38470 0.38808 0.39852 0.40527 0.40693 0.41541 0.42382 0.42647 0.43288 0.43298 0.43422 0.44297 0.46722 0.47008 0.47109 0.47571 0.48359 0.48930 0.50738 0.52555 0.52796 0.52834 0.54924 0.56260 0.57453 0.59199 0.61781 0.61811 0.63067 0.63903 0.64280 0.64638 0.64941 0.65272 0.68251 0.68803 0.71318 0.72437 0.73055 0.75091 0.75843 0.76279 0.77520 0.78774 0.83372 0.85668 0.87539 0.88821 0.89613 0.92106 0.93028 0.93687 0.95124 0.96347 0.97421 0.99095 0.99452 1.00217 1.01424 1.04575 1.05814 1.06027 1.07617 1.08416 1.09083 1.09217 1.11550 1.12069 1.14711 1.16717 1.17890 1.18360 1.22227 1.22346 1.24663 1.27652 1.32426 1.32550 1.34324 1.36287 1.42100 1.43878 1.46008 1.48096 1.70895 1.71178 22.24128 22.46859 22.50931 22.51474 22.52547 22.53058 22.59517 22.60122 22.62394 22.62835 22.63996 22.64629 22.69277 22.71997 22.74201 22.76219 22.77203 22.77590 22.77993 22.81202 41.54727 41.54842</array>
                        <matrix cols="248"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13253 0.85916 0.97364 0.87612 1.34830 1.05347 0.96537 0.44972 0.21938 0.36756 1.13253 0.85916 0.97363 0.87614 1.34834 1.05344 0.96541 0.44976 0.21936 0.36759 1.17430 0.81364 0.74438 0.52126 0.91397 0.91493 0.78612 -0.06688 -0.00514 0.21229 1.17430 0.81364 0.74438 0.52124 0.91398 0.91493 0.78612 -0.06681 -0.00523 0.21228 1.17437 0.81372 0.75191 0.48820 0.90820 0.92192 0.76211 -0.20553 -0.10280 0.19862 1.17437 0.81372 0.75191 0.48814 0.90822 0.92194 0.76211 -0.20539 -0.10277 0.19863 1.17435 0.81376 0.75731 0.44363 0.93035 0.91919 0.75961 -0.05382 -0.45317 0.18378 1.17435 0.81376 0.75731 0.44363 0.93034 0.91920 0.75962 -0.05388 -0.45311 0.18378 1.17435 0.81381 0.74602 0.51192 0.89669 0.90963 0.79123 -0.10850 -0.11856 0.22048 1.17435 0.81381 0.74602 0.51193 0.89671 0.90964 0.79124 -0.10853 -0.11846 0.22050 1.17437 0.81390 0.75259 0.59941 0.96928 0.91611 0.72878 0.14846 0.10970 0.21537 1.17437 0.81390 0.75259 0.59944 0.96934 0.91612 0.72874 0.14834 0.10960 0.21536 1.17437 0.81391 0.75041 0.57848 0.92170 0.93762 0.75680 0.14780 0.17817 0.24789 1.17437 0.81391 0.75041 0.57844 0.92169 0.93762 0.75681 0.14768 0.17817 0.24788 1.17435 0.81393 0.74877 0.58224 0.91707 0.94200 0.76248 0.14164 0.20987 0.24131 1.17435 0.81393 0.74878 0.58222 0.91706 0.94200 0.76249 0.14157 0.20987 0.24132 1.17438 0.81391 0.75023 0.60218 0.94664 0.91973 0.74809 0.12825 0.05593 0.24479 1.17438 0.81391 0.75023 0.60216 0.94663 0.91973 0.74809 0.12830 0.05599 0.24478 1.17466 0.81375 0.79024 0.36076 0.91921 0.85293 0.67195 0.05928 0.06181 0.16936 1.17466 0.81375 0.79024 0.36078 0.91922 0.85291 0.67195 0.05914 0.06182 0.16933 1.17420 0.81422 0.72615 0.72173 0.88326 0.93382 0.91765 0.19026 0.23414 0.19976 1.17420 0.81422 0.72615 0.72172 0.88321 0.93386 0.91766 0.19016 0.23417 0.19978 0.50420 0.17724 0.50417 0.17720 0.51526 0.23951 0.51526 0.23952 0.51542 0.23642 0.51542 0.23642 0.51853 0.23451 0.51853 0.23452 0.50542 0.25653 0.50545 0.25650 0.50599 0.23020 0.50545 0.25651 0.50542 0.25653 0.50599 0.23022</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.245267 -0.245343 -0.008865 -0.008830 0.289286 0.289115 0.525000 0.524994 0.162929 0.162808 -0.427972 -0.427784 -0.507148 -0.506987 -0.533673 -0.533570 -0.384119 -0.384178 0.126049 0.126185 -0.795191 -0.795132 0.318564 0.318635 0.245228 0.245228 0.248167 0.248164 0.246959 0.246947 0.238055 0.238044 0.263809 0.238040 0.238059 0.263798</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">-1.07649743e-03 1.49398640e-04 -2.37394647e-04</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">-0.0027 0.0004 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0028</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.3602 -122.3806 -129.4958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.7711 5.5687 5.2221</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3853 1.3649 -5.7503 28.7711 5.5687 5.2221</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0907 0.0069 -0.0554 0.0084 0.0484 -0.0387 0.0157 0.0123 -0.0215 0.0119</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7298.7043 -1835.1937 -330.6891 765.8685 -365.4999 343.5643 -40.7715 -514.4294 -112.7740 -1838.2693 -1326.0474 -410.9796 24.0617 -172.4596 62.0124</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">-919.8176293</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.242E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.013E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2603849,1.0148024,-4.2751873,21.3905897,4.1401676,3.8825009</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0010765 0.0001494 -0.0002374</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="4.47737267"
                        y3="-1.98139179"
                        z3="0.3646353">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014231 0.000031623 0.000010751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000088698 -0.000030829 -0.000013590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000054172 -0.000013641 -0.000011474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057921 0.000016534 0.000011913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000050946 -0.000029689 0.000003369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040609 0.000035865 0.000000729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006490 0.000017287 0.000006380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008351 -0.000012620 -0.000006881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006376 -0.000014256 -0.000005738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009262 -0.000004171 0.000007119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014604 0.000042076 0.000020649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022321 -0.000008200 -0.000009710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000046476 -0.000011374 -0.000001101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039445 0.000000663 0.000001206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012190 0.000001040 -0.000011980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014475 0.000001553 0.000011681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011748 0.000027957 0.000003949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004904 -0.000009988 -0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011831 -0.000037909 -0.000019431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008833 0.000016570 -0.000006067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019895 -0.000011468 -0.000011864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000042293 0.000010746 0.000021534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001293 -0.000006034 -0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000027158 -0.000002655 0.000002178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004807 0.000003493 -0.000013671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007864 -0.000003638 0.000013988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001492 -0.000002082 -0.000008618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000849 0.000001949 0.000008217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000030247 -0.000003611 -0.000011943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008198 0.000004317 0.000009176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000026681 -0.000004811 0.000004079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013363 -0.000019216 -0.000003928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010240 -0.000005174 0.000003646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006461 0.000013752 0.000005028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000018541 0.000000973 -0.000003909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000010443 0.000004968 -0.000003537</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.47658018"
                        y3="1.98160974"
                        z3="-0.36404148"/>
                  <atom elementType="C"
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                        x3="-0.65148903"
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                        z3="-0.13027447"/>
                  <atom elementType="C"
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                        y3="-0.55542254"
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                  <atom elementType="C"
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                  <atom elementType="C"
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                        x3="3.12012134"
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                        y3="1.97870402"
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                        y3="-2.52172157"
                        z3="-0.28032418"/>
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                        z3="-0.8495566"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.67370157"
                        y3="0.55475044"
                        z3="1.78907417"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.92056491"
                        y3="0.79478092"
                        z3="0.03606796"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.52940999"
                        y3="-0.69567526"
                        z3="0.82803843"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.92163002"
                        y3="-0.79370161"
                        z3="-0.03604887"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.67439809"
                        y3="-0.55359647"
                        z3="-1.78899755"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.5293923"
                        y3="0.69724408"
                        z3="-0.82788371"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H14O2)]</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="4.47737"
                        y3="-1.98139"
                        z3="0.36464"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.47658"
                        y3="1.98161"
                        z3="-0.36404"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.65115"
                        y3="0.28294"
                        z3="0.13052"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.65149"
                        y3="-0.28338"
                        z3="-0.13027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.83387"
                        y3="-0.55542"
                        z3="0.18504"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.83418"
                        y3="0.55498"
                        z3="-0.18479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.76481"
                        y3="1.70469"
                        z3="0.33845"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.76522"
                        y3="-1.70512"
                        z3="-0.33821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.12012"
                        y3="0.05115"
                        z3="0.44898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12044"
                        y3="-0.05146"
                        z3="-0.44871"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.66659"
                        y3="-1.97916"
                        z3="-0.03053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66701"
                        y3="1.9787"
                        z3="0.03078"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.41952"
                        y3="2.52129"
                        z3="0.28058"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.41909"
                        y3="-2.52172"
                        z3="-0.28032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.04124"
                        y3="2.27112"
                        z3="0.5963"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0417"
                        y3="-2.27148"
                        z3="-0.59605"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.18156"
                        y3="1.46077"
                        z3="0.64861"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.18199"
                        y3="-1.46108"
                        z3="-0.64836"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.40894"
                        y3="-0.72264"
                        z3="0.52604"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.40894"
                        y3="0.72284"
                        z3="-0.52562"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.70885"
                        y3="0.03714"
                        z3="0.8128"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.70931"
                        y3="-0.0361"
                        z3="-0.81266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5569"
                        y3="-2.60803"
                        z3="0.01114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.55738"
                        y3="2.60752"
                        z3="-0.01085"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.31532"
                        y3="3.60078"
                        z3="0.44096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.31486"
                        y3="-3.60121"
                        z3="-0.4407"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1245"
                        y3="3.35217"
                        z3="0.75446"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1250"
                        y3="-3.35253"
                        z3="-0.75421"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.14653"
                        y3="1.93252"
                        z3="0.84981"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.14697"
                        y3="-1.93279"
                        z3="-0.84956"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6737"
                        y3="0.55475"
                        z3="1.78907"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.92056"
                        y3="0.79478"
                        z3="0.03607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.52941"
                        y3="-0.69568"
                        z3="0.82804"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.92163"
                        y3="-0.7937"
                        z3="-0.03605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.6744"
                        y3="-0.5536"
                        z3="-1.7890"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.52939"
                        y3="0.69724"
                        z3="-0.82788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 20 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/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-3599.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=000186347-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186347</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000173 0.000039 0.004188 0.001341</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.921721e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1607.8636267148</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="4.477373"
                                 y3="-1.981392"
                                 z3="0.364635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.47658"
                                 y3="1.98161"
                                 z3="-0.364041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.65115"
                                 y3="0.282937"
                                 z3="0.130521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.651489"
                                 y3="-0.28338"
                                 z3="-0.130274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.833869"
                                 y3="-0.555423"
                                 z3="0.185044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.834181"
                                 y3="0.554983"
                                 z3="-0.184787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.764807"
                                 y3="1.704694"
                                 z3="0.338452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.765221"
                                 y3="-1.705118"
                                 z3="-0.338205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.120121"
                                 y3="0.051149"
                                 z3="0.448983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.120437"
                                 y3="-0.051458"
                                 z3="-0.448707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.666589"
                                 y3="-1.979161"
                                 z3="-0.030525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.667005"
                                 y3="1.978704"
                                 z3="0.030782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.419522"
                                 y3="2.521291"
                                 z3="0.280578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.41909"
                                 y3="-2.521722"
                                 z3="-0.280324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.041245"
                                 y3="2.271119"
                                 z3="0.596297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.041698"
                                 y3="-2.271482"
                                 z3="-0.596049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.181558"
                                 y3="1.460773"
                                 z3="0.648609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.181988"
                                 y3="-1.461084"
                                 z3="-0.648358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.408939"
                                 y3="-0.722642"
                                 z3="0.526036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.408942"
                                 y3="0.722843"
                                 z3="-0.525624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.708853"
                                 y3="0.037137"
                                 z3="0.812802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.709309"
                                 y3="-0.036101"
                                 z3="-0.812657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.556896"
                                 y3="-2.608031"
                                 z3="0.011138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.557375"
                                 y3="2.607515"
                                 z3="-0.010853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.31532"
                                 y3="3.600782"
                                 z3="0.440961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.314859"
                                 y3="-3.601211"
                                 z3="-0.440695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.124495"
                                 y3="3.352168"
                                 z3="0.754461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.124996"
                                 y3="-3.352528"
                                 z3="-0.754208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.146532"
                                 y3="1.93252"
                                 z3="0.849814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.146969"
                                 y3="-1.932792"
                                 z3="-0.849557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.673702"
                                 y3="0.55475"
                                 z3="1.789074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.920565"
                                 y3="0.794781"
                                 z3="0.036068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.52941"
                                 y3="-0.695675"
                                 z3="0.828038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.92163"
                                 y3="-0.793702"
                                 z3="-0.036049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.674398"
                                 y3="-0.553596"
                                 z3="-1.788998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.529392"
                                 y3="0.697244"
                                 z3="-0.827884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 9.818840 0.000000 4.452188 5.424361 0.000000 5.425256 4.451533 1.444160 0.000000 3.008946 6.823474 1.450739 2.520007 0.000000 6.824278 3.008267 2.519980 1.450719 3.850242 0.000000 5.231736 5.295500 1.441370 2.485566 2.504906 2.889698 0.000000 5.296707 5.231330 2.485593 1.441357 2.889785 2.504849 3.798114 0.000000 2.445500 7.880200 2.500192 3.830469 1.446388 5.020022 2.879919 4.335899 0.000000 7.881173 2.445334 3.830430 2.500178 5.020037 1.446333 4.335759 2.879904 6.305628 0.000000 2.838426 7.316930 2.484782 2.873867 1.449649 4.324474 3.810530 2.466468 2.542605 5.177503 0.000000 7.317595 2.837183 2.873920 2.484801 4.324548 1.449620 2.466465 3.810500 5.177541 2.542426 5.175065 0.000000 6.652879 4.143249 2.485776 2.844079 3.814848 2.466615 1.439727 4.285433 4.319610 3.800768 4.970182 1.383117 0.000000 4.144586 6.652413 2.844074 2.485725 2.466678 3.814770 4.285440 1.439717 3.800937 4.319584 1.383122 4.970152 5.142943 0.000000 4.906347 6.594551 2.470259 3.782088 2.863821 4.309773 1.420076 4.955805 2.472639 5.755811 4.312558 3.762503 2.493519 5.135287 0.000000 6.595859 4.906248 3.782115 2.470258 4.309871 2.863757 4.955778 1.420086 5.755961 2.472629 3.762534 4.312469 5.135232 2.493548 6.223129 0.000000 3.688940 7.742339 2.838781 4.282637 2.469049 5.164556 2.448751 5.154972 1.425014 6.573134 3.819620 4.915132 3.771992 4.935019 1.399897 6.539213 0.000000 7.743558 3.689031 4.282664 2.838807 5.164649 2.469010 5.154914 2.448777 6.573248 1.425024 4.915162 3.819496 4.934922 3.772024 6.539164 1.399908 7.121383 0.000000 1.270899 9.330470 3.910064 5.121682 2.602926 6.412031 4.382562 5.337050 1.505238 7.621818 3.067423 6.667806 5.822146 4.450371 3.817528 6.728202 2.507746 7.716649 0.000000 9.331240 1.270897 5.121384 3.909890 6.411841 2.602641 5.336510 4.382559 7.621537 1.505225 6.667685 3.066756 4.449702 5.822136 6.727613 3.817694 7.716155 2.507991 8.997246 0.000000 2.406628 10.435947 5.109431 6.437863 3.969976 7.626317 5.239212 6.802492 2.614210 8.919395 4.595275 7.667106 6.634099 5.976979 4.299872 8.208875 2.905326 9.133822 1.532735 10.228947 0.000000 10.437369 2.406665 6.437920 5.109632 7.626574 3.969914 6.802176 5.239726 8.919539 2.614374 7.667534 4.594676 5.976392 6.634679 8.208502 4.300607 9.133644 2.906015 10.229486 1.532755 11.533512 0.000000 2.050821 8.406863 3.464652 3.964560 2.183165 5.415219 4.681700 3.460311 2.753211 6.243367 1.090807 6.235372 5.936464 2.159309 4.941094 4.650700 4.165542 5.889415 2.692559 7.739879 4.192185 8.696183 0.000000 8.407541 2.049353 3.964629 3.464670 5.415309 2.183151 3.460346 4.681643 6.243430 2.752979 6.235371 1.090823 2.159348 5.936416 4.650710 4.940950 5.889419 4.165339 7.740008 2.691705 8.695733 4.191215 7.304668 0.000000 7.357744 4.537161 3.469659 3.940309 4.685995 3.460548 2.184567 5.381643 4.939860 4.690314 5.940204 2.150915 1.096304 6.208435 2.710264 6.207999 4.104986 5.918352 6.404518 5.096524 7.009172 6.625224 6.854468 2.493497 0.000000 4.538600 7.357422 3.940303 3.469610 3.460602 4.685916 5.381649 2.184547 4.690496 4.939845 2.150921 5.940162 6.208428 1.096303 6.208061 2.710291 5.918465 4.105022 5.097276 6.404604 6.626010 7.009919 2.493449 6.854398 7.283073 0.000000 5.842505 6.834008 3.461246 4.658975 3.959541 4.937362 2.176232 5.926257 3.461404 6.367228 5.408230 4.097022 2.717893 6.203368 1.095725 7.127866 2.169323 7.300278 4.677065 7.158056 4.882669 8.677829 6.021916 4.802095 2.472405 7.283726 0.000000 6.835430 5.842534 4.659006 3.461241 4.937469 3.959477 5.926243 2.176237 6.367412 3.461401 4.097069 5.408142 6.203320 2.717936 7.127891 1.095725 7.300361 2.169331 7.158745 4.677319 8.678395 4.883585 4.802098 6.021764 7.283672 2.472453 8.080050 0.000000 3.957722 8.708267 3.931438 5.375108 3.461241 6.223900 3.427748 6.226485 2.180308 7.644028 4.714484 5.871129 4.638915 5.917035 2.147360 7.619603 1.092796 8.213907 2.687671 8.749359 2.456561 10.187094 4.883331 6.792550 4.781044 6.853416 2.472474 8.356834 0.000000 8.709529 3.958145 5.375124 3.931451 6.223983 3.461204 6.226413 3.427760 7.644137 2.180336 5.871152 4.714342 5.916918 4.638939 7.619538 2.147357 8.213896 1.092784 8.749873 2.688115 10.187310 2.457581 6.792536 4.883095 6.853277 4.781077 8.356730 2.472472 9.306485 0.000000 3.145194 10.473780 5.296292 6.662912 4.306938 7.763017 5.246325 7.147870 2.927496 9.094616 5.078248 7.681485 6.578011 6.431021 4.190869 8.555922 2.886576 9.403611 2.196957 10.346294 1.105561 11.691495 4.783170 8.672036 6.853036 7.138703 4.636037 9.085967 2.261130 10.468802 0.000000 3.146092 10.472310 5.295058 6.661981 4.306545 7.761596 5.244160 7.147679 2.926769 9.093451 5.078927 7.679383 6.575509 6.431603 4.188383 8.555652 2.884599 9.402863 2.197192 10.345018 1.105514 11.690366 4.784770 8.669699 6.850098 7.139747 4.633192 9.086020 2.259165 10.468010 1.786501 0.000000 2.465495 11.389501 5.999846 7.256284 4.741436 8.517019 6.263554 7.455920 3.510652 9.755237 5.102107 8.658472 7.676994 6.472938 5.385090 8.830350 3.986299 9.852758 2.142039 11.112702 1.100254 12.365806 4.483893 9.704868 8.090717 6.976566 5.982786 9.190273 3.547674 10.877953 1.794266 1.794260 0.000000 10.474274 3.146125 6.662457 5.295630 7.762308 4.306775 7.147774 5.245048 9.094080 2.927097 7.680261 5.078635 6.431378 6.576508 8.555721 4.189428 9.403161 2.885474 10.346093 2.197229 11.690978 1.105513 8.670607 4.784049 7.139309 6.851251 9.085883 4.634412 10.468282 2.260253 11.815292 11.948475 12.481372 0.000000 10.475457 3.145241 6.663100 5.296602 7.763435 4.306937 7.147676 5.246982 9.094935 2.927668 7.682093 5.077730 6.430536 6.578770 8.555688 4.191750 9.403593 2.887335 10.347060 2.196996 11.691738 1.105559 8.672681 4.782286 7.138017 6.853983 9.085533 4.637140 10.468752 2.262249 11.950331 11.814912 12.482067 1.786506 0.000000 11.390613 2.465519 7.256058 5.999836 8.517003 4.741183 7.455242 6.263928 9.755046 3.510741 8.658697 5.101201 6.471966 7.677432 8.829564 5.385766 9.852185 3.986944 11.112887 2.142037 12.365364 1.100256 9.705124 4.482588 6.975327 8.091378 9.189244 5.983710 10.877313 3.548732 12.481357 12.480279 13.236866 1.794240 1.794256 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H14O2</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="4.609821"
                                 y3="1.6900"
                                 z3="0.001256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.608771"
                                 y3="-1.690411"
                                 z3="-0.001368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.642196"
                                 y3="-0.329884"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.642267"
                                 y3="0.330231"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.875607"
                                 y3="0.433884"
                                 z3="-0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.875651"
                                 y3="-0.433543"
                                 z3="0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.686121"
                                 y3="-1.770584"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.686268"
                                 y3="1.770916"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.141564"
                                 y3="-0.265681"
                                 z3="-0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.141618"
                                 y3="0.26589"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.777777"
                                 y3="1.880228"
                                 z3="-0.000955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.777922"
                                 y3="-1.879865"
                                 z3="0.000916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.547856"
                                 y3="-2.512281"
                                 z3="0.000963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.547693"
                                 y3="2.51262"
                                 z3="-0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.944276"
                                 y3="-2.429114"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.944465"
                                 y3="2.429387"
                                 z3="0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.133567"
                                 y3="-1.690673"
                                 z3="-0.000824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.133737"
                                 y3="1.690893"
                                 z3="0.000808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.478521"
                                 y3="0.425902"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.478281"
                                 y3="-0.426231"
                                 z3="-0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.750665"
                                 y3="-0.42904"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.750965"
                                 y3="0.427944"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.706175"
                                 y3="2.452885"
                                 z3="-0.001623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.706375"
                                 y3="-2.452465"
                                 z3="0.001539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.496466"
                                 y3="-3.60738"
                                 z3="0.001213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.496276"
                                 y3="3.607716"
                                 z3="-0.001263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.974546"
                                 y3="-3.524421"
                                 z3="-0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.974783"
                                 y3="3.524693"
                                 z3="0.000594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.08261"
                                 y3="-2.232448"
                                 z3="-0.001716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.082788"
                                 y3="2.232629"
                                 z3="0.001698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.808807"
                                 y3="-1.076386"
                                 z3="-0.894168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.80743"
                                 y3="-1.079407"
                                 z3="0.89233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.613611"
                                 y3="0.253515"
                                 z3="0.001959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.808352"
                                 y3="1.078316"
                                 z3="-0.892022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.809361"
                                 y3="1.075195"
                                 z3="0.894481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.613477"
                                 y3="-0.255161"
                                 z3="-0.001568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7101217 0.1689453 0.1367137</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= 12880 NPrTT= 66934 LenC2= 11158 LenP2D= 36362.</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= 248 RedAO= T EigKep= 1.44D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">-919.483475891379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.588054799509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104578908130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.676759567136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088704767627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.061170417859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.615589149276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.648791459109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.587621041250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.800367413541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151575954432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.815284908168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014917494627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817555132200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002270224032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817702355629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147223430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817716480866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014125237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817619570330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096910536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817618365640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001204690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620156964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001791324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620174589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620245982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620248859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620248948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620248969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.817620248967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.817620249</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">9.152125300988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.355979227902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.913085450839e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   939524096 MDV=   462638453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638453 LenY=   462576508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523484 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484408932.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.67D+03 4.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 7.54D+02 6.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.93D+00 2.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.96D-03 4.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.37D-07 7.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.51D-11 5.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.73D-15 7.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 544 with 111 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 264.23 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">442.905 -17.765 257.350 -0.024 0.004 92.449</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1082.946 -45.729 668.363 -0.058 0.031 147.046</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">PT3414.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 16:34:36 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.75548 -18.75548 -9.99622 -9.99621 -9.93911 -9.93909 -9.93497 -9.93496 -9.93417 -9.93417 -9.93409 -9.93386 -9.92654 -9.92652 -9.92343 -9.92342 -9.91938 -9.91937 -9.91066 -9.91063 -9.90211 -9.90210 -0.94982 -0.94977 -0.82761 -0.79297 -0.76816 -0.74859 -0.71628 -0.70193 -0.69002 -0.67465 -0.67152 -0.65210 -0.59816 -0.58360 -0.58249 -0.57002 -0.52067 -0.52006 -0.49141 -0.47809 -0.46367 -0.46157 -0.44554 -0.42885 -0.41492 -0.40795 -0.40522 -0.40311 -0.40113 -0.39262 -0.38016 -0.37831 -0.37516 -0.36793 -0.36559 -0.35889 -0.35045 -0.34428 -0.33903 -0.33680 -0.33045 -0.32546 -0.32249 -0.30891 -0.30425 -0.29632 -0.28241 -0.26058 -0.24072 -0.23129 -0.20305 -0.20121 -0.20060</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.12733 -0.08599 -0.07532 -0.05134 -0.03593 -0.02060 0.02202 0.04947 0.07869 0.08083 0.08956 0.09647 0.10250 0.10867 0.11083 0.11870 0.12562 0.13470 0.13618 0.15203 0.15522 0.15645 0.15676 0.16999 0.17109 0.17612 0.18281 0.18426 0.19719 0.20201 0.20900 0.21582 0.21911 0.22697 0.22888 0.23687 0.23985 0.24584 0.25353 0.25668 0.25894 0.26206 0.27230 0.27744 0.27998 0.28076 0.30071 0.30103 0.30294 0.31582 0.31604 0.31762 0.32266 0.32276 0.33510 0.34081 0.34568 0.34772 0.35011 0.35565 0.36091 0.36255 0.37529 0.38105 0.38163 0.38472 0.38806 0.39851 0.40528 0.40690 0.41532 0.42380 0.42647 0.43293 0.43293 0.43421 0.44298 0.46721 0.47007 0.47109 0.47569 0.48359 0.48929 0.50738 0.52557 0.52799 0.52827 0.54923 0.56259 0.57454 0.59202 0.61782 0.61810 0.63068 0.63902 0.64279 0.64637 0.64941 0.65272 0.68247 0.68802 0.71317 0.72438 0.73058 0.75090 0.75842 0.76276 0.77519 0.78775 0.83372 0.85671 0.87539 0.88820 0.89612 0.92105 0.93026 0.93686 0.95124 0.96346 0.97423 0.99098 0.99458 1.00224 1.01425 1.04571 1.05814 1.06028 1.07617 1.08416 1.09088 1.09217 1.11550 1.12059 1.14707 1.16721 1.17877 1.18361 1.22224 1.22334 1.24648 1.27643 1.32421 1.32548 1.34322 1.36285 1.42094 1.43875 1.46005 1.48096 1.70895 1.71178 22.24127 22.46859 22.50931 22.51474 22.52546 22.53057 22.59517 22.60122 22.62393 22.62834 22.63995 22.64628 22.69276 22.71996 22.74200 22.76218 22.77202 22.77589 22.77993 22.81201 41.54727 41.54842</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.245232 -0.245308 -0.008808 -0.008774 0.289633 0.289459 0.524499 0.524492 0.163130 0.163009 -0.427909 -0.427722 -0.507084 -0.506925 -0.533583 -0.533481 -0.384280 -0.384338 0.125921 0.126057 -0.795158 -0.795099 0.318505 0.318577 0.245242 0.245242 0.248170 0.248167 0.246942 0.246930 0.238049 0.238030 0.263789 0.238026 0.238053 0.263778</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O 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="22">-0.245232 -0.245308 -0.008808 -0.008774 0.289633 0.289459 0.524499 0.524492 0.163130 0.163009 -0.109404 -0.109144 -0.261842 -0.261682 -0.285413 -0.285314 -0.137338 -0.137408 0.125921 0.126057 -0.055289 -0.055241</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">-1.10776068e-03 -6.62733364e-05 1.04006558e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.42904614e+02 -1.77648317e+01 2.57349904e+02 -2.38121613e-02 4.22981359e-03 9.24485655e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-11(21)15-7-3-13-6-10-18-16(12(2)22)8-4-14-5-9-17(15)19(13)20(14)18/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,15,16,14,13,17,18,11,12,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s5;s6;s7s12;s8s11;s7;s8;s9s15;s10s16;s1s9;s2s10;s19;s20;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
